Molecule SMILES: CCCC([NH3+])CC([O-])=O
Rotational constants A, B, C (GHz): 4.19431, 0.64915, 0.58648
Dipole moment mu (Debye): 6.6221
Isotropic polarizability alpha (Bohr^3): 79.72
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0327
HOMO-LUMO gap (Hartree): 0.2772
Electronic spatial extent r2 (Bohr^2): 1912.7276
Zero-point vibrational energy (Hartree): 0.193833
Internal energy at 0 K (Hartree): -441.533752
Internal energy at 298.15 K (Hartree): -441.523393
Enthalpy at 298.15 K (Hartree): -441.522448
Free energy at 298.15 K (Hartree): -441.569894
Heat capacity at 298.15 K (cal/mol K): 37.517
Atomization energy at 0 K (kcal/mol): -2030.9655089681
Atomization energy at 298.15 K (kcal/mol): -2044.0170686591
Atomization enthalpy at 298.15 K (kcal/mol): -2056.464337183
Atomization free energy at 298.15 K (kcal/mol): -1883.76946782