Molecule SMILES: CCC([NH3+])(CC)C([O-])=O
Rotational constants A, B, C (GHz): 1.92407, 1.39664, 1.16894
Dipole moment mu (Debye): 4.8054
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.0232
HOMO-LUMO gap (Hartree): 0.2698
Electronic spatial extent r2 (Bohr^2): 1240.6206
Zero-point vibrational energy (Hartree): 0.192821
Internal energy at 0 K (Hartree): -441.53236
Internal energy at 298.15 K (Hartree): -441.521706
Enthalpy at 298.15 K (Hartree): -441.520762
Free energy at 298.15 K (Hartree): -441.567862
Heat capacity at 298.15 K (cal/mol K): 39.154
Atomization energy at 0 K (kcal/mol): -2030.0920164401
Atomization energy at 298.15 K (kcal/mol): -2042.9584609761
Atomization enthalpy at 298.15 K (kcal/mol): -2055.4063570091
Atomization free energy at 298.15 K (kcal/mol): -1882.4943695321