Molecule SMILES: CC1C2CC(=NO)C12O
Rotational constants A, B, C (GHz): 2.40901, 1.30912, 1.11158
Dipole moment mu (Debye): 1.3561
Isotropic polarizability alpha (Bohr^3): 76.8
HOMO energy (Hartree): -0.2292
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2409
Electronic spatial extent r2 (Bohr^2): 1177.5642
Zero-point vibrational energy (Hartree): 0.145287
Internal energy at 0 K (Hartree): -439.008322
Internal energy at 298.15 K (Hartree): -438.999079
Enthalpy at 298.15 K (Hartree): -438.998135
Free energy at 298.15 K (Hartree): -439.042043
Heat capacity at 298.15 K (cal/mol K): 34.609
Atomization energy at 0 K (kcal/mol): -1701.9386949261
Atomization energy at 298.15 K (kcal/mol): -1712.136343685
Atomization enthalpy at 298.15 K (kcal/mol): -1722.212255698
Atomization free energy at 298.15 K (kcal/mol): -1579.965378033