Molecule SMILES: CC12CC1C(CC2)=NO
Rotational constants A, B, C (GHz): 3.67452, 1.07814, 0.97612
Dipole moment mu (Debye): 1.2115
Isotropic polarizability alpha (Bohr^3): 83.79
HOMO energy (Hartree): -0.2255
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2437
Electronic spatial extent r2 (Bohr^2): 1280.6777
Zero-point vibrational energy (Hartree): 0.171142
Internal energy at 0 K (Hartree): -403.121688
Internal energy at 298.15 K (Hartree): -403.113064
Enthalpy at 298.15 K (Hartree): -403.11212
Free energy at 298.15 K (Hartree): -403.154542
Heat capacity at 298.15 K (cal/mol K): 33.926
Atomization energy at 0 K (kcal/mol): -1909.4101130691
Atomization energy at 298.15 K (kcal/mol): -1921.7739228961
Atomization enthalpy at 298.15 K (kcal/mol): -1933.035826919
Atomization free energy at 298.15 K (kcal/mol): -1773.7778077731