Molecule SMILES: CC1C2CCC2C1=NO
Rotational constants A, B, C (GHz): 2.728, 1.37558, 1.07793
Dipole moment mu (Debye): 0.8836
Isotropic polarizability alpha (Bohr^3): 82.36
HOMO energy (Hartree): -0.2372
LUMO energy (Hartree): 0.0069
HOMO-LUMO gap (Hartree): 0.2441
Electronic spatial extent r2 (Bohr^2): 1179.0357
Zero-point vibrational energy (Hartree): 0.170674
Internal energy at 0 K (Hartree): -403.083936
Internal energy at 298.15 K (Hartree): -403.075169
Enthalpy at 298.15 K (Hartree): -403.074225
Free energy at 298.15 K (Hartree): -403.117585
Heat capacity at 298.15 K (cal/mol K): 33.548
Atomization energy at 0 K (kcal/mol): -1885.7203933011
Atomization energy at 298.15 K (kcal/mol): -1897.9944693411
Atomization enthalpy at 298.15 K (kcal/mol): -1909.256373364
Atomization free energy at 298.15 K (kcal/mol): -1750.5869576601