Molecule SMILES: CC1C2C(CC12O)=NO
Rotational constants A, B, C (GHz): 2.70559, 1.20197, 0.99985
Dipole moment mu (Debye): 2.1389
Isotropic polarizability alpha (Bohr^3): 77.58
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): 0.0153
HOMO-LUMO gap (Hartree): 0.2357
Electronic spatial extent r2 (Bohr^2): 1230.3512
Zero-point vibrational energy (Hartree): 0.145063
Internal energy at 0 K (Hartree): -439.009602
Internal energy at 298.15 K (Hartree): -439.000302
Enthalpy at 298.15 K (Hartree): -438.999358
Free energy at 298.15 K (Hartree): -439.043455
Heat capacity at 298.15 K (cal/mol K): 34.767
Atomization energy at 0 K (kcal/mol): -1702.7419064461
Atomization energy at 298.15 K (kcal/mol): -1712.903787192
Atomization enthalpy at 298.15 K (kcal/mol): -1722.979699205
Atomization free energy at 298.15 K (kcal/mol): -1580.8514207411