Molecule SMILES: CC1(C)CC(O)C(O)C1
Rotational constants A, B, C (GHz): 2.5164, 1.2361, 1.0789
Dipole moment mu (Debye): 2.4823
Isotropic polarizability alpha (Bohr^3): 80.33
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0473
HOMO-LUMO gap (Hartree): 0.2957
Electronic spatial extent r2 (Bohr^2): 1261.4548
Zero-point vibrational energy (Hartree): 0.205304
Internal energy at 0 K (Hartree): -425.444119
Internal energy at 298.15 K (Hartree): -425.434394
Enthalpy at 298.15 K (Hartree): -425.43345
Free energy at 298.15 K (Hartree): -425.478186
Heat capacity at 298.15 K (cal/mol K): 38.326
Atomization energy at 0 K (kcal/mol): -2123.3241661151
Atomization energy at 298.15 K (kcal/mol): -2137.6627467651
Atomization enthalpy at 298.15 K (kcal/mol): -2150.703638803
Atomization free energy at 298.15 K (kcal/mol): -1968.4486698251