Molecule SMILES: CC1C(CO)C1(C)CO
Rotational constants A, B, C (GHz): 2.63167, 0.95318, 0.88126
Dipole moment mu (Debye): 1.6381
Isotropic polarizability alpha (Bohr^3): 82.44
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): 0.0696
HOMO-LUMO gap (Hartree): 0.3244
Electronic spatial extent r2 (Bohr^2): 1460.6473
Zero-point vibrational energy (Hartree): 0.203289
Internal energy at 0 K (Hartree): -425.405154
Internal energy at 298.15 K (Hartree): -425.393943
Enthalpy at 298.15 K (Hartree): -425.392998
Free energy at 298.15 K (Hartree): -425.441284
Heat capacity at 298.15 K (cal/mol K): 40.613
Atomization energy at 0 K (kcal/mol): -2098.8732779301
Atomization energy at 298.15 K (kcal/mol): -2112.279380206
Atomization enthalpy at 298.15 K (kcal/mol): -2125.319644735
Atomization free energy at 298.15 K (kcal/mol): -1945.292332707