Molecule SMILES: CC12CC(O)C1(O2)C=O
Rotational constants A, B, C (GHz): 1.97896, 1.73995, 1.12807
Dipole moment mu (Debye): 3.6481
Isotropic polarizability alpha (Bohr^3): 71.18
HOMO energy (Hartree): -0.255
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.2164
Electronic spatial extent r2 (Bohr^2): 1113.0247
Zero-point vibrational energy (Hartree): 0.132519
Internal energy at 0 K (Hartree): -458.935062
Internal energy at 298.15 K (Hartree): -458.92597
Enthalpy at 298.15 K (Hartree): -458.925026
Free energy at 298.15 K (Hartree): -458.968788
Heat capacity at 298.15 K (cal/mol K): 33.101
Atomization energy at 0 K (kcal/mol): -1668.2383240811
Atomization energy at 298.15 K (kcal/mol): -1677.642173955
Atomization enthalpy at 298.15 K (kcal/mol): -1687.1250899631
Atomization free energy at 298.15 K (kcal/mol): -1553.005708866