Molecule SMILES: CCC[NH+](C)CC([O-])=O
Rotational constants A, B, C (GHz): 3.72791, 0.68607, 0.67373
Dipole moment mu (Debye): 5.2828
Isotropic polarizability alpha (Bohr^3): 79.99
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0209
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1782.5203
Zero-point vibrational energy (Hartree): 0.192647
Internal energy at 0 K (Hartree): -441.515279
Internal energy at 298.15 K (Hartree): -441.504652
Enthalpy at 298.15 K (Hartree): -441.503708
Free energy at 298.15 K (Hartree): -441.55207
Heat capacity at 298.15 K (cal/mol K): 37.598
Atomization energy at 0 K (kcal/mol): -2019.3735352111
Atomization energy at 298.15 K (kcal/mol): -2032.2569224901
Atomization enthalpy at 298.15 K (kcal/mol): -2044.7048185231
Atomization free energy at 298.15 K (kcal/mol): -1872.5847474041