Molecule SMILES: CCCC([NH2+]C)C([O-])=O
Rotational constants A, B, C (GHz): 2.06733, 0.98829, 0.75039
Dipole moment mu (Debye): 5.2019
Isotropic polarizability alpha (Bohr^3): 79.14
HOMO energy (Hartree): -0.2436
LUMO energy (Hartree): 0.0245
HOMO-LUMO gap (Hartree): 0.2681
Electronic spatial extent r2 (Bohr^2): 1607.8595
Zero-point vibrational energy (Hartree): 0.193264
Internal energy at 0 K (Hartree): -441.522766
Internal energy at 298.15 K (Hartree): -441.512102
Enthalpy at 298.15 K (Hartree): -441.511158
Free energy at 298.15 K (Hartree): -441.559526
Heat capacity at 298.15 K (cal/mol K): 37.75
Atomization energy at 0 K (kcal/mol): -2024.0716950941
Atomization energy at 298.15 K (kcal/mol): -2036.9318645401
Atomization enthalpy at 298.15 K (kcal/mol): -2049.379760573
Atomization free energy at 298.15 K (kcal/mol): -1877.263454508