Molecule SMILES: O=C1[CH-][NH+]2CCCC2=C1
Rotational constants A, B, C (GHz): 4.29363, 1.22576, 1.00398
Dipole moment mu (Debye): 8.8427
Isotropic polarizability alpha (Bohr^3): 81.2
HOMO energy (Hartree): -0.161
LUMO energy (Hartree): -0.0151
HOMO-LUMO gap (Hartree): 0.1459
Electronic spatial extent r2 (Bohr^2): 1165.5161
Zero-point vibrational energy (Hartree): 0.150242
Internal energy at 0 K (Hartree): -401.919634
Internal energy at 298.15 K (Hartree): -401.912237
Enthalpy at 298.15 K (Hartree): -401.911293
Free energy at 298.15 K (Hartree): -401.951489
Heat capacity at 298.15 K (cal/mol K): 29.355
Atomization energy at 0 K (kcal/mol): -1782.962029497
Atomization energy at 298.15 K (kcal/mol): -1794.318687379
Atomization enthalpy at 298.15 K (kcal/mol): -1804.394599392
Atomization free energy at 298.15 K (kcal/mol): -1660.073804482