Molecule SMILES: C1CC1CC(CO)CO
Rotational constants A, B, C (GHz): 2.95355, 0.78547, 0.69533
Dipole moment mu (Debye): 3.1457
Isotropic polarizability alpha (Bohr^3): 82.43
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.3054
Electronic spatial extent r2 (Bohr^2): 1703.1924
Zero-point vibrational energy (Hartree): 0.205003
Internal energy at 0 K (Hartree): -425.403941
Internal energy at 298.15 K (Hartree): -425.39354
Enthalpy at 298.15 K (Hartree): -425.392596
Free energy at 298.15 K (Hartree): -425.440233
Heat capacity at 298.15 K (cal/mol K): 38.224
Atomization energy at 0 K (kcal/mol): -2098.112109513
Atomization energy at 298.15 K (kcal/mol): -2112.026494079
Atomization enthalpy at 298.15 K (kcal/mol): -2125.067386117
Atomization free energy at 298.15 K (kcal/mol): -1944.632820748