Molecule SMILES: CC12CC1(O)C(=O)C2
Rotational constants A, B, C (GHz): 3.02405, 2.01211, 1.54552
Dipole moment mu (Debye): 3.3974
Isotropic polarizability alpha (Bohr^3): 66.37
HOMO energy (Hartree): -0.2337
LUMO energy (Hartree): -0.0076
HOMO-LUMO gap (Hartree): 0.2261
Electronic spatial extent r2 (Bohr^2): 866.8526
Zero-point vibrational energy (Hartree): 0.128647
Internal energy at 0 K (Hartree): -383.732205
Internal energy at 298.15 K (Hartree): -383.724263
Enthalpy at 298.15 K (Hartree): -383.723319
Free energy at 298.15 K (Hartree): -383.76415
Heat capacity at 298.15 K (cal/mol K): 29.716
Atomization energy at 0 K (kcal/mol): -1581.4676345791
Atomization energy at 298.15 K (kcal/mol): -1590.7045670591
Atomization enthalpy at 298.15 K (kcal/mol): -1599.595114571
Atomization free energy at 298.15 K (kcal/mol): -1474.500567912