Molecule SMILES: CC12CC(C1O)C2=NO
Rotational constants A, B, C (GHz): 2.82176, 1.2448, 1.04736
Dipole moment mu (Debye): 1.2933
Isotropic polarizability alpha (Bohr^3): 76.99
HOMO energy (Hartree): -0.2348
LUMO energy (Hartree): 0.0291
HOMO-LUMO gap (Hartree): 0.2639
Electronic spatial extent r2 (Bohr^2): 1190.1114
Zero-point vibrational energy (Hartree): 0.145971
Internal energy at 0 K (Hartree): -438.985176
Internal energy at 298.15 K (Hartree): -438.976251
Enthalpy at 298.15 K (Hartree): -438.975307
Free energy at 298.15 K (Hartree): -439.018367
Heat capacity at 298.15 K (cal/mol K): 33.982
Atomization energy at 0 K (kcal/mol): -1687.4143716121
Atomization energy at 298.15 K (kcal/mol): -1697.811568233
Atomization enthalpy at 298.15 K (kcal/mol): -1707.887480246
Atomization free energy at 298.15 K (kcal/mol): -1565.1084749491