Molecule SMILES: CC12CC(O1)C(C2)=NO
Rotational constants A, B, C (GHz): 3.67406, 1.18745, 1.04377
Dipole moment mu (Debye): 1.7659
Isotropic polarizability alpha (Bohr^3): 75.92
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): 0.011
HOMO-LUMO gap (Hartree): 0.2551
Electronic spatial extent r2 (Bohr^2): 1178.0482
Zero-point vibrational energy (Hartree): 0.147038
Internal energy at 0 K (Hartree): -439.028796
Internal energy at 298.15 K (Hartree): -439.020705
Enthalpy at 298.15 K (Hartree): -439.019761
Free energy at 298.15 K (Hartree): -439.061134
Heat capacity at 298.15 K (cal/mol K): 31.874
Atomization energy at 0 K (kcal/mol): -1714.7863141921
Atomization energy at 298.15 K (kcal/mol): -1725.7068533191
Atomization enthalpy at 298.15 K (kcal/mol): -1735.7827653321
Atomization free energy at 298.15 K (kcal/mol): -1591.945152352