Molecule SMILES: COC1C(O)C1(C)CO
Rotational constants A, B, C (GHz): 2.38074, 1.12826, 0.96671
Dipole moment mu (Debye): 3.2334
Isotropic polarizability alpha (Bohr^3): 75.13
HOMO energy (Hartree): -0.234
LUMO energy (Hartree): 0.0624
HOMO-LUMO gap (Hartree): 0.2964
Electronic spatial extent r2 (Bohr^2): 1333.0626
Zero-point vibrational energy (Hartree): 0.179249
Internal energy at 0 K (Hartree): -461.321857
Internal energy at 298.15 K (Hartree): -461.310961
Enthalpy at 298.15 K (Hartree): -461.310016
Free energy at 298.15 K (Hartree): -461.357839
Heat capacity at 298.15 K (cal/mol K): 38.808
Atomization energy at 0 K (kcal/mol): -1910.2704279081
Atomization energy at 298.15 K (kcal/mol): -1922.0964625221
Atomization enthalpy at 298.15 K (kcal/mol): -1933.9507350411
Atomization free energy at 298.15 K (kcal/mol): -1769.7115494531