Molecule SMILES: CC1C(=O)CC11CC1O
Rotational constants A, B, C (GHz): 2.83074, 1.20864, 1.03938
Dipole moment mu (Debye): 3.7796
Isotropic polarizability alpha (Bohr^3): 76.5
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): -0.017
HOMO-LUMO gap (Hartree): 0.2192
Electronic spatial extent r2 (Bohr^2): 1210.1068
Zero-point vibrational energy (Hartree): 0.156615
Internal energy at 0 K (Hartree): -423.016233
Internal energy at 298.15 K (Hartree): -423.006977
Enthalpy at 298.15 K (Hartree): -423.006033
Free energy at 298.15 K (Hartree): -423.050599
Heat capacity at 298.15 K (cal/mol K): 34.587
Atomization energy at 0 K (kcal/mol): -1855.5070899691
Atomization energy at 298.15 K (kcal/mol): -1866.585761364
Atomization enthalpy at 298.15 K (kcal/mol): -1877.254669382
Atomization free energy at 298.15 K (kcal/mol): -1727.561142414