Molecule SMILES: CC12CC1C(O)CC2
Rotational constants A, B, C (GHz): 3.81293, 1.64821, 1.38357
Dipole moment mu (Debye): 1.6437
Isotropic polarizability alpha (Bohr^3): 73.98
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): 0.0804
HOMO-LUMO gap (Hartree): 0.3282
Electronic spatial extent r2 (Bohr^2): 969.8798
Zero-point vibrational energy (Hartree): 0.178128
Internal energy at 0 K (Hartree): -349.012126
Internal energy at 298.15 K (Hartree): -349.004264
Enthalpy at 298.15 K (Hartree): -349.00332
Free energy at 298.15 K (Hartree): -349.043685
Heat capacity at 298.15 K (cal/mol K): 31.278
Atomization energy at 0 K (kcal/mol): -1893.1111943031
Atomization energy at 298.15 K (kcal/mol): -1905.953165988
Atomization enthalpy at 298.15 K (kcal/mol): -1917.21569752
Atomization free energy at 298.15 K (kcal/mol): -1759.41600929