Molecule SMILES: CC1=CC(O)C(O)C1O
Rotational constants A, B, C (GHz): 2.52966, 1.46935, 1.185
Dipole moment mu (Debye): 1.6549
Isotropic polarizability alpha (Bohr^3): 72.84
HOMO energy (Hartree): -0.2557
LUMO energy (Hartree): -0.0008
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1112.1159
Zero-point vibrational energy (Hartree): 0.159695
Internal energy at 0 K (Hartree): -460.175126
Internal energy at 298.15 K (Hartree): -460.1664
Enthalpy at 298.15 K (Hartree): -460.165456
Free energy at 298.15 K (Hartree): -460.208073
Heat capacity at 298.15 K (cal/mol K): 33.945
Atomization energy at 0 K (kcal/mol): -1818.5380247431
Atomization energy at 298.15 K (kcal/mol): -1829.948648399
Atomization enthalpy at 298.15 K (kcal/mol): -1840.6175564171
Atomization free energy at 298.15 K (kcal/mol): -1689.445618245