Molecule SMILES: CCC[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.85772, 0.82876, 0.80239
Dipole moment mu (Debye): 5.3928
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.2473
LUMO energy (Hartree): 0.0219
HOMO-LUMO gap (Hartree): 0.2692
Electronic spatial extent r2 (Bohr^2): 1478.5416
Zero-point vibrational energy (Hartree): 0.165217
Internal energy at 0 K (Hartree): -402.234319
Internal energy at 298.15 K (Hartree): -402.225131
Enthalpy at 298.15 K (Hartree): -402.224186
Free energy at 298.15 K (Hartree): -402.269336
Heat capacity at 298.15 K (cal/mol K): 32.216
Atomization energy at 0 K (kcal/mol): -1747.2592774331
Atomization energy at 298.15 K (kcal/mol): -1758.3793644221
Atomization enthalpy at 298.15 K (kcal/mol): -1769.04827244
Atomization free energy at 298.15 K (kcal/mol): -1621.855368837