Molecule SMILES: CC1C2CC1C2=NO
Rotational constants A, B, C (GHz): 5.02462, 1.32461, 1.26693
Dipole moment mu (Debye): 1.4886
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0363
HOMO-LUMO gap (Hartree): 0.2702
Electronic spatial extent r2 (Bohr^2): 1015.9136
Zero-point vibrational energy (Hartree): 0.141967
Internal energy at 0 K (Hartree): -363.760384
Internal energy at 298.15 K (Hartree): -363.752821
Enthalpy at 298.15 K (Hartree): -363.751877
Free energy at 298.15 K (Hartree): -363.791998
Heat capacity at 298.15 K (cal/mol K): 29.049
Atomization energy at 0 K (kcal/mol): -1586.8792721951
Atomization energy at 298.15 K (kcal/mol): -1597.2425833301
Atomization enthalpy at 298.15 K (kcal/mol): -1606.726126847
Atomization free energy at 298.15 K (kcal/mol): -1472.9669359161