Molecule SMILES: CC12CC1(O)C(C2)=NO
Rotational constants A, B, C (GHz): 2.82212, 1.23299, 1.01609
Dipole moment mu (Debye): 1.2354
Isotropic polarizability alpha (Bohr^3): 77.89
HOMO energy (Hartree): -0.227
LUMO energy (Hartree): 0.0155
HOMO-LUMO gap (Hartree): 0.2425
Electronic spatial extent r2 (Bohr^2): 1216.1296
Zero-point vibrational energy (Hartree): 0.145081
Internal energy at 0 K (Hartree): -439.013527
Internal energy at 298.15 K (Hartree): -439.004267
Enthalpy at 298.15 K (Hartree): -439.003322
Free energy at 298.15 K (Hartree): -439.047141
Heat capacity at 298.15 K (cal/mol K): 34.865
Atomization energy at 0 K (kcal/mol): -1705.2048792711
Atomization energy at 298.15 K (kcal/mol): -1715.3918603771
Atomization enthalpy at 298.15 K (kcal/mol): -1725.4671448811
Atomization free energy at 298.15 K (kcal/mol): -1583.1644189151