Molecule SMILES: CC1CC(O)C(O)C1
Rotational constants A, B, C (GHz): 3.35542, 1.54323, 1.20605
Dipole moment mu (Debye): 0.789
Isotropic polarizability alpha (Bohr^3): 70.36
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0653
HOMO-LUMO gap (Hartree): 0.3168
Electronic spatial extent r2 (Bohr^2): 1053.7872
Zero-point vibrational energy (Hartree): 0.177552
Internal energy at 0 K (Hartree): -386.156307
Internal energy at 298.15 K (Hartree): -386.1477
Enthalpy at 298.15 K (Hartree): -386.146755
Free energy at 298.15 K (Hartree): -386.189789
Heat capacity at 298.15 K (cal/mol K): 32.474
Atomization energy at 0 K (kcal/mol): -1846.9102166691
Atomization energy at 298.15 K (kcal/mol): -1859.28406664
Atomization enthalpy at 298.15 K (kcal/mol): -1870.545970663
Atomization free energy at 298.15 K (kcal/mol): -1714.1657077911