Molecule SMILES: CC12CC(O1)C2(O)C=O
Rotational constants A, B, C (GHz): 2.31191, 1.58838, 1.46202
Dipole moment mu (Debye): 1.0823
Isotropic polarizability alpha (Bohr^3): 68.99
HOMO energy (Hartree): -0.2522
LUMO energy (Hartree): -0.0443
HOMO-LUMO gap (Hartree): 0.2079
Electronic spatial extent r2 (Bohr^2): 1000.8931
Zero-point vibrational energy (Hartree): 0.132965
Internal energy at 0 K (Hartree): -458.90574
Internal energy at 298.15 K (Hartree): -458.897222
Enthalpy at 298.15 K (Hartree): -458.896278
Free energy at 298.15 K (Hartree): -458.939116
Heat capacity at 298.15 K (cal/mol K): 32.178
Atomization energy at 0 K (kcal/mol): -1649.8385051831
Atomization energy at 298.15 K (kcal/mol): -1659.602545223
Atomization enthalpy at 298.15 K (kcal/mol): -1669.085461231
Atomization free energy at 298.15 K (kcal/mol): -1534.386261818