Molecule SMILES: O=CNC12CC1CC=C2
Rotational constants A, B, C (GHz): 4.01386, 1.13358, 1.05613
Dipole moment mu (Debye): 3.617
Isotropic polarizability alpha (Bohr^3): 78.44
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2474
Electronic spatial extent r2 (Bohr^2): 1177.4668
Zero-point vibrational energy (Hartree): 0.148743
Internal energy at 0 K (Hartree): -401.969616
Internal energy at 298.15 K (Hartree): -401.961649
Enthalpy at 298.15 K (Hartree): -401.960705
Free energy at 298.15 K (Hartree): -402.002716
Heat capacity at 298.15 K (cal/mol K): 30.554
Atomization energy at 0 K (kcal/mol): -1814.326184335
Atomization energy at 298.15 K (kcal/mol): -1825.3251620871
Atomization enthalpy at 298.15 K (kcal/mol): -1835.4010741
Atomization free energy at 298.15 K (kcal/mol): -1692.219208025