Molecule SMILES: CCCC[NH2+]CC([O-])=O
Rotational constants A, B, C (GHz): 4.44899, 0.54017, 0.52494
Dipole moment mu (Debye): 5.4164
Isotropic polarizability alpha (Bohr^3): 79.87
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0222
HOMO-LUMO gap (Hartree): 0.2691
Electronic spatial extent r2 (Bohr^2): 2166.4994
Zero-point vibrational energy (Hartree): 0.193638
Internal energy at 0 K (Hartree): -441.522723
Internal energy at 298.15 K (Hartree): -441.512187
Enthalpy at 298.15 K (Hartree): -441.511243
Free energy at 298.15 K (Hartree): -441.559979
Heat capacity at 298.15 K (cal/mol K): 37.067
Atomization energy at 0 K (kcal/mol): -2024.0447122071
Atomization energy at 298.15 K (kcal/mol): -2036.9852028051
Atomization enthalpy at 298.15 K (kcal/mol): -2049.433098838
Atomization free energy at 298.15 K (kcal/mol): -1877.547716085