Molecule SMILES: CC1CC(O)CC(O)C1
Rotational constants A, B, C (GHz): 1.60836, 1.59152, 0.85005
Dipole moment mu (Debye): 1.8879
Isotropic polarizability alpha (Bohr^3): 81.92
HOMO energy (Hartree): -0.2526
LUMO energy (Hartree): 0.0721
HOMO-LUMO gap (Hartree): 0.3247
Electronic spatial extent r2 (Bohr^2): 1399.4495
Zero-point vibrational energy (Hartree): 0.206011
Internal energy at 0 K (Hartree): -425.450054
Internal energy at 298.15 K (Hartree): -425.440419
Enthalpy at 298.15 K (Hartree): -425.439475
Free energy at 298.15 K (Hartree): -425.483837
Heat capacity at 298.15 K (cal/mol K): 37.615
Atomization energy at 0 K (kcal/mol): -2127.0484320301
Atomization energy at 298.15 K (kcal/mol): -2141.4434884901
Atomization enthalpy at 298.15 K (kcal/mol): -2154.4843805281
Atomization free energy at 298.15 K (kcal/mol): -1971.994723184