Molecule SMILES: CC12CC(=O)C1C2O
Rotational constants A, B, C (GHz): 2.91437, 1.98642, 1.50453
Dipole moment mu (Debye): 3.2171
Isotropic polarizability alpha (Bohr^3): 66.01
HOMO energy (Hartree): -0.2369
LUMO energy (Hartree): -0.0059
HOMO-LUMO gap (Hartree): 0.2311
Electronic spatial extent r2 (Bohr^2): 881.3504
Zero-point vibrational energy (Hartree): 0.129078
Internal energy at 0 K (Hartree): -383.731839
Internal energy at 298.15 K (Hartree): -383.724117
Enthalpy at 298.15 K (Hartree): -383.723173
Free energy at 298.15 K (Hartree): -383.763584
Heat capacity at 298.15 K (cal/mol K): 29.243
Atomization energy at 0 K (kcal/mol): -1581.237966285
Atomization energy at 298.15 K (kcal/mol): -1590.612950745
Atomization enthalpy at 298.15 K (kcal/mol): -1599.503498257
Atomization free energy at 298.15 K (kcal/mol): -1474.145397818