Molecule SMILES: COC1CC(O)CO1
Rotational constants A, B, C (GHz): 4.55781, 1.30491, 1.18226
Dipole moment mu (Debye): 1.3815
Isotropic polarizability alpha (Bohr^3): 64.17
HOMO energy (Hartree): -0.2576
LUMO energy (Hartree): 0.0657
HOMO-LUMO gap (Hartree): 0.3233
Electronic spatial extent r2 (Bohr^2): 1061.2964
Zero-point vibrational energy (Hartree): 0.153682
Internal energy at 0 K (Hartree): -422.072152
Internal energy at 298.15 K (Hartree): -422.063815
Enthalpy at 298.15 K (Hartree): -422.062871
Free energy at 298.15 K (Hartree): -422.105555
Heat capacity at 298.15 K (cal/mol K): 30.091
Atomization energy at 0 K (kcal/mol): -1657.7689639251
Atomization energy at 298.15 K (kcal/mol): -1668.534508329
Atomization enthalpy at 298.15 K (kcal/mol): -1678.611047851
Atomization free energy at 298.15 K (kcal/mol): -1538.0898199361