Molecule SMILES: C[NH+](C)CC([O-])=O
Rotational constants A, B, C (GHz): 5.07689, 1.59409, 1.52644
Dipole moment mu (Debye): 5.0268
Isotropic polarizability alpha (Bohr^3): 57.61
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): 0.0192
HOMO-LUMO gap (Hartree): 0.2646
Electronic spatial extent r2 (Bohr^2): 863.0532
Zero-point vibrational energy (Hartree): 0.136073
Internal energy at 0 K (Hartree): -362.937518
Internal energy at 298.15 K (Hartree): -362.929719
Enthalpy at 298.15 K (Hartree): -362.928774
Free energy at 298.15 K (Hartree): -362.969586
Heat capacity at 298.15 K (cal/mol K): 27.655
Atomization energy at 0 K (kcal/mol): -1465.2046495861
Atomization energy at 298.15 K (kcal/mol): -1474.530060835
Atomization enthalpy at 298.15 K (kcal/mol): -1483.420608347
Atomization free energy at 298.15 K (kcal/mol): -1360.448297126