Molecule SMILES: CC1C(O)CC(O)C1O
Rotational constants A, B, C (GHz): 2.38718, 1.38916, 1.14573
Dipole moment mu (Debye): 3.7043
Isotropic polarizability alpha (Bohr^3): 73.36
HOMO energy (Hartree): -0.2499
LUMO energy (Hartree): 0.0523
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1159.8835
Zero-point vibrational energy (Hartree): 0.181978
Internal energy at 0 K (Hartree): -461.366987
Internal energy at 298.15 K (Hartree): -461.357237
Enthalpy at 298.15 K (Hartree): -461.356293
Free energy at 298.15 K (Hartree): -461.401085
Heat capacity at 298.15 K (cal/mol K): 37.144
Atomization energy at 0 K (kcal/mol): -1938.5899090781
Atomization energy at 298.15 K (kcal/mol): -1951.135069006
Atomization enthalpy at 298.15 K (kcal/mol): -1962.989969034
Atomization free energy at 298.15 K (kcal/mol): -1796.8488036671