Molecule SMILES: CC(C([NH3+])C#C)C([O-])=O
Rotational constants A, B, C (GHz): 2.8419, 1.14729, 0.84644
Dipole moment mu (Debye): 5.9256
Isotropic polarizability alpha (Bohr^3): 74.41
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2641
Electronic spatial extent r2 (Bohr^2): 1313.9083
Zero-point vibrational energy (Hartree): 0.146237
Internal energy at 0 K (Hartree): -439.088098
Internal energy at 298.15 K (Hartree): -439.078472
Enthalpy at 298.15 K (Hartree): -439.077527
Free energy at 298.15 K (Hartree): -439.122787
Heat capacity at 298.15 K (cal/mol K): 35.474
Atomization energy at 0 K (kcal/mol): -1751.9988529101
Atomization energy at 298.15 K (kcal/mol): -1761.9561657221
Atomization enthalpy at 298.15 K (kcal/mol): -1772.031450226
Atomization free energy at 298.15 K (kcal/mol): -1630.6329647291