Molecule SMILES: CC1CC(C1)(CO)CO
Rotational constants A, B, C (GHz): 2.63116, 1.06378, 0.93845
Dipole moment mu (Debye): 3.1972
Isotropic polarizability alpha (Bohr^3): 82.01
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3011
Electronic spatial extent r2 (Bohr^2): 1390.956
Zero-point vibrational energy (Hartree): 0.204854
Internal energy at 0 K (Hartree): -425.413832
Internal energy at 298.15 K (Hartree): -425.403693
Enthalpy at 298.15 K (Hartree): -425.402749
Free energy at 298.15 K (Hartree): -425.448757
Heat capacity at 298.15 K (cal/mol K): 38.328
Atomization energy at 0 K (kcal/mol): -2104.3188010321
Atomization energy at 298.15 K (kcal/mol): -2118.397592956
Atomization enthalpy at 298.15 K (kcal/mol): -2131.438484994
Atomization free energy at 298.15 K (kcal/mol): -1949.9817074641