Molecule SMILES: [NH3+]C1CC1(C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.32974, 1.50614, 1.06631
Dipole moment mu (Debye): 13.9586
Isotropic polarizability alpha (Bohr^3): 75.61
HOMO energy (Hartree): -0.1807
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1611
Electronic spatial extent r2 (Bohr^2): 1122.0167
Zero-point vibrational energy (Hartree): 0.122469
Internal energy at 0 K (Hartree): -437.799858
Internal energy at 298.15 K (Hartree): -437.790819
Enthalpy at 298.15 K (Hartree): -437.789875
Free energy at 298.15 K (Hartree): -437.833744
Heat capacity at 298.15 K (cal/mol K): 33.206
Atomization energy at 0 K (kcal/mol): -1571.4682786641
Atomization energy at 298.15 K (kcal/mol): -1580.0168337711
Atomization enthalpy at 298.15 K (kcal/mol): -1588.9067537741
Atomization free energy at 298.15 K (kcal/mol): -1462.9694625281