Molecule SMILES: CC[NH+](CC)CC([O-])=O
Rotational constants A, B, C (GHz): 1.95793, 1.11501, 0.86631
Dipole moment mu (Debye): 5.2371
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): 0.0218
HOMO-LUMO gap (Hartree): 0.2633
Electronic spatial extent r2 (Bohr^2): 1462.0862
Zero-point vibrational energy (Hartree): 0.192803
Internal energy at 0 K (Hartree): -441.515949
Internal energy at 298.15 K (Hartree): -441.505447
Enthalpy at 298.15 K (Hartree): -441.504503
Free energy at 298.15 K (Hartree): -441.552307
Heat capacity at 298.15 K (cal/mol K): 37.614
Atomization energy at 0 K (kcal/mol): -2019.793966241
Atomization energy at 298.15 K (kcal/mol): -2032.7557921451
Atomization enthalpy at 298.15 K (kcal/mol): -2045.203688178
Atomization free energy at 298.15 K (kcal/mol): -1872.7334670371