Molecule SMILES: CC1CC(O)C1CO
Rotational constants A, B, C (GHz): 2.71876, 1.75582, 1.21412
Dipole moment mu (Debye): 2.6988
Isotropic polarizability alpha (Bohr^3): 70.1
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0579
HOMO-LUMO gap (Hartree): 0.3112
Electronic spatial extent r2 (Bohr^2): 1040.8963
Zero-point vibrational energy (Hartree): 0.176935
Internal energy at 0 K (Hartree): -386.125854
Internal energy at 298.15 K (Hartree): -386.117156
Enthalpy at 298.15 K (Hartree): -386.116212
Free energy at 298.15 K (Hartree): -386.158679
Heat capacity at 298.15 K (cal/mol K): 33.056
Atomization energy at 0 K (kcal/mol): -1827.8006850921
Atomization energy at 298.15 K (kcal/mol): -1840.1174317441
Atomization enthalpy at 298.15 K (kcal/mol): -1851.379963276
Atomization free energy at 298.15 K (kcal/mol): -1694.6439028011