Molecule SMILES: [NH3+]C1(CC1C#C)C([O-])=O
Rotational constants A, B, C (GHz): 3.17906, 1.13451, 0.99971
Dipole moment mu (Debye): 4.9563
Isotropic polarizability alpha (Bohr^3): 72.27
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): -0.0026
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1193.5034
Zero-point vibrational energy (Hartree): 0.123264
Internal energy at 0 K (Hartree): -437.876543
Internal energy at 298.15 K (Hartree): -437.867734
Enthalpy at 298.15 K (Hartree): -437.86679
Free energy at 298.15 K (Hartree): -437.910091
Heat capacity at 298.15 K (cal/mol K): 33.085
Atomization energy at 0 K (kcal/mol): -1619.5888063291
Atomization energy at 298.15 K (kcal/mol): -1628.2816885061
Atomization enthalpy at 298.15 K (kcal/mol): -1637.171608509
Atomization free energy at 298.15 K (kcal/mol): -1510.8778921511