Molecule SMILES: CC12CC(O1)C2O
Rotational constants A, B, C (GHz): 3.71564, 3.07505, 2.30073
Dipole moment mu (Debye): 1.7143
Isotropic polarizability alpha (Bohr^3): 57.21
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0843
HOMO-LUMO gap (Hartree): 0.3328
Electronic spatial extent r2 (Bohr^2): 639.2956
Zero-point vibrational energy (Hartree): 0.124503
Internal energy at 0 K (Hartree): -345.59241
Internal energy at 298.15 K (Hartree): -345.586031
Enthalpy at 298.15 K (Hartree): -345.585087
Free energy at 298.15 K (Hartree): -345.622228
Heat capacity at 298.15 K (cal/mol K): 24.895
Atomization energy at 0 K (kcal/mol): -1397.593064872
Atomization energy at 298.15 K (kcal/mol): -1406.921613666
Atomization enthalpy at 298.15 K (kcal/mol): -1415.219792682
Atomization free energy at 298.15 K (kcal/mol): -1298.418404967