Molecule SMILES: CC12CC(O)C1C2O
Rotational constants A, B, C (GHz): 3.26391, 1.89524, 1.51204
Dipole moment mu (Debye): 2.6644
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2318
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2925
Electronic spatial extent r2 (Bohr^2): 897.7648
Zero-point vibrational energy (Hartree): 0.1534
Internal energy at 0 K (Hartree): -384.909825
Internal energy at 298.15 K (Hartree): -384.901921
Enthalpy at 298.15 K (Hartree): -384.900977
Free energy at 298.15 K (Hartree): -384.941363
Heat capacity at 298.15 K (cal/mol K): 30.964
Atomization energy at 0 K (kcal/mol): -1692.5831632451
Atomization energy at 298.15 K (kcal/mol): -1703.6210465551
Atomization enthalpy at 298.15 K (kcal/mol): -1713.697586077
Atomization free energy at 298.15 K (kcal/mol): -1571.9897386431