Molecule SMILES: CC1CC(O)C(CO)C1
Rotational constants A, B, C (GHz): 2.99776, 1.05125, 0.85116
Dipole moment mu (Debye): 3.3008
Isotropic polarizability alpha (Bohr^3): 81.4
HOMO energy (Hartree): -0.2438
LUMO energy (Hartree): 0.058
HOMO-LUMO gap (Hartree): 0.3017
Electronic spatial extent r2 (Bohr^2): 1425.0144
Zero-point vibrational energy (Hartree): 0.206462
Internal energy at 0 K (Hartree): -425.441352
Internal energy at 298.15 K (Hartree): -425.431621
Enthalpy at 298.15 K (Hartree): -425.430677
Free energy at 298.15 K (Hartree): -425.476274
Heat capacity at 298.15 K (cal/mol K): 37.217
Atomization energy at 0 K (kcal/mol): -2121.5878487121
Atomization energy at 298.15 K (kcal/mol): -2135.922664308
Atomization enthalpy at 298.15 K (kcal/mol): -2148.9635563461
Atomization free energy at 298.15 K (kcal/mol): -1967.248872617