Molecule SMILES: NC=[NH+]CCCC([O-])=O
Rotational constants A, B, C (GHz): 5.22718, 0.51999, 0.49418
Dipole moment mu (Debye): 21.9326
Isotropic polarizability alpha (Bohr^3): 132.47
HOMO energy (Hartree): -0.133
LUMO energy (Hartree): -0.0911
HOMO-LUMO gap (Hartree): 0.042
Electronic spatial extent r2 (Bohr^2): 2138.3967
Zero-point vibrational energy (Hartree): 0.157507
Internal energy at 0 K (Hartree): -456.305265
Internal energy at 298.15 K (Hartree): -456.29485
Enthalpy at 298.15 K (Hartree): -456.293906
Free energy at 298.15 K (Hartree): -456.342873
Heat capacity at 298.15 K (cal/mol K): 36.19
Atomization energy at 0 K (kcal/mol): -1739.3263086551
Atomization energy at 298.15 K (kcal/mol): -1749.6764421011
Atomization enthalpy at 298.15 K (kcal/mol): -1760.345350119
Atomization free energy at 298.15 K (kcal/mol): -1612.79853144