Molecule SMILES: CC12CC1C(O)C2=O
Rotational constants A, B, C (GHz): 3.18593, 2.02687, 1.43379
Dipole moment mu (Debye): 2.0698
Isotropic polarizability alpha (Bohr^3): 65.56
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0147
HOMO-LUMO gap (Hartree): 0.2136
Electronic spatial extent r2 (Bohr^2): 883.3348
Zero-point vibrational energy (Hartree): 0.1292
Internal energy at 0 K (Hartree): -383.730281
Internal energy at 298.15 K (Hartree): -383.722327
Enthalpy at 298.15 K (Hartree): -383.721382
Free energy at 298.15 K (Hartree): -383.762424
Heat capacity at 298.15 K (cal/mol K): 29.257
Atomization energy at 0 K (kcal/mol): -1580.260307263
Atomization energy at 298.15 K (kcal/mol): -1589.4897096351
Atomization enthalpy at 298.15 K (kcal/mol): -1598.379629638
Atomization free energy at 298.15 K (kcal/mol): -1473.4174873781