Molecule SMILES: CC12CC1CCC2=NO
Rotational constants A, B, C (GHz): 2.49483, 1.48858, 1.0656
Dipole moment mu (Debye): 0.9197
Isotropic polarizability alpha (Bohr^3): 82.77
HOMO energy (Hartree): -0.2269
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2451
Electronic spatial extent r2 (Bohr^2): 1176.5695
Zero-point vibrational energy (Hartree): 0.17119
Internal energy at 0 K (Hartree): -403.121722
Internal energy at 298.15 K (Hartree): -403.113055
Enthalpy at 298.15 K (Hartree): -403.112111
Free energy at 298.15 K (Hartree): -403.154603
Heat capacity at 298.15 K (cal/mol K): 33.937
Atomization energy at 0 K (kcal/mol): -1909.4314483751
Atomization energy at 298.15 K (kcal/mol): -1921.7682753151
Atomization enthalpy at 298.15 K (kcal/mol): -1933.030179338
Atomization free energy at 298.15 K (kcal/mol): -1773.8160858221