Molecule SMILES: CC12CC(CO)C1C2O
Rotational constants A, B, C (GHz): 2.79884, 1.13864, 0.96755
Dipole moment mu (Debye): 1.7411
Isotropic polarizability alpha (Bohr^3): 78.94
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0677
HOMO-LUMO gap (Hartree): 0.3053
Electronic spatial extent r2 (Bohr^2): 1305.5749
Zero-point vibrational energy (Hartree): 0.181573
Internal energy at 0 K (Hartree): -424.189838
Internal energy at 298.15 K (Hartree): -424.18026
Enthalpy at 298.15 K (Hartree): -424.179316
Free energy at 298.15 K (Hartree): -424.223844
Heat capacity at 298.15 K (cal/mol K): 36.355
Atomization energy at 0 K (kcal/mol): -1964.1031700001
Atomization energy at 298.15 K (kcal/mol): -1976.756888985
Atomization enthalpy at 298.15 K (kcal/mol): -1988.611789013
Atomization free energy at 298.15 K (kcal/mol): -1822.560357433