Molecule SMILES: ON=C1CCCC2NC12
Rotational constants A, B, C (GHz): 2.97887, 1.31312, 1.01454
Dipole moment mu (Debye): 1.5089
Isotropic polarizability alpha (Bohr^3): 79.59
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): 0.0125
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1187.7774
Zero-point vibrational energy (Hartree): 0.161714
Internal energy at 0 K (Hartree): -419.160062
Internal energy at 298.15 K (Hartree): -419.152088
Enthalpy at 298.15 K (Hartree): -419.151144
Free energy at 298.15 K (Hartree): -419.192561
Heat capacity at 298.15 K (cal/mol K): 31.49
Atomization energy at 0 K (kcal/mol): -1784.885972091
Atomization energy at 298.15 K (kcal/mol): -1796.7684825151
Atomization enthalpy at 298.15 K (kcal/mol): -1807.437390533
Atomization free energy at 298.15 K (kcal/mol): -1655.408275067