Molecule SMILES: CC12CC(CO)(C1)C2O
Rotational constants A, B, C (GHz): 2.72902, 1.219, 1.00581
Dipole moment mu (Debye): 1.9686
Isotropic polarizability alpha (Bohr^3): 79.17
HOMO energy (Hartree): -0.2446
LUMO energy (Hartree): 0.0645
HOMO-LUMO gap (Hartree): 0.3091
Electronic spatial extent r2 (Bohr^2): 1262.6902
Zero-point vibrational energy (Hartree): 0.181052
Internal energy at 0 K (Hartree): -424.176002
Internal energy at 298.15 K (Hartree): -424.166408
Enthalpy at 298.15 K (Hartree): -424.165464
Free energy at 298.15 K (Hartree): -424.210081
Heat capacity at 298.15 K (cal/mol K): 36.448
Atomization energy at 0 K (kcal/mol): -1955.4209554761
Atomization energy at 298.15 K (kcal/mol): -1968.0646343171
Atomization enthalpy at 298.15 K (kcal/mol): -1979.919534345
Atomization free energy at 298.15 K (kcal/mol): -1813.9239510661