Molecule SMILES: CC1CC(O1)C(O)CO
Rotational constants A, B, C (GHz): 4.00841, 0.82884, 0.72943
Dipole moment mu (Debye): 0.8104
Isotropic polarizability alpha (Bohr^3): 75.39
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): 0.0597
HOMO-LUMO gap (Hartree): 0.3042
Electronic spatial extent r2 (Bohr^2): 1586.0755
Zero-point vibrational energy (Hartree): 0.180701
Internal energy at 0 K (Hartree): -461.342663
Internal energy at 298.15 K (Hartree): -461.332533
Enthalpy at 298.15 K (Hartree): -461.331589
Free energy at 298.15 K (Hartree): -461.378443
Heat capacity at 298.15 K (cal/mol K): 36.716
Atomization energy at 0 K (kcal/mol): -1923.3263801621
Atomization energy at 298.15 K (kcal/mol): -1935.63308667
Atomization enthalpy at 298.15 K (kcal/mol): -1947.4879866981
Atomization free energy at 298.15 K (kcal/mol): -1782.640744889