Molecule SMILES: CC1CC2(O)C(O)C12O
Rotational constants A, B, C (GHz): 2.00106, 1.4751, 1.39465
Dipole moment mu (Debye): 0.4289
Isotropic polarizability alpha (Bohr^3): 71.72
HOMO energy (Hartree): -0.2234
LUMO energy (Hartree): 0.0649
HOMO-LUMO gap (Hartree): 0.2883
Electronic spatial extent r2 (Bohr^2): 1096.1659
Zero-point vibrational energy (Hartree): 0.156526
Internal energy at 0 K (Hartree): -460.120348
Internal energy at 298.15 K (Hartree): -460.110647
Enthalpy at 298.15 K (Hartree): -460.109703
Free energy at 298.15 K (Hartree): -460.15403
Heat capacity at 298.15 K (cal/mol K): 36.649
Atomization energy at 0 K (kcal/mol): -1784.1643367411
Atomization energy at 298.15 K (kcal/mol): -1794.963139122
Atomization enthalpy at 298.15 K (kcal/mol): -1805.6320471401
Atomization free energy at 298.15 K (kcal/mol): -1655.533149358