Molecule SMILES: COC1C(O)CC1O
Rotational constants A, B, C (GHz): 2.53283, 2.04522, 1.29224
Dipole moment mu (Debye): 1.7332
Isotropic polarizability alpha (Bohr^3): 63.77
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0563
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 968.0052
Zero-point vibrational energy (Hartree): 0.15282
Internal energy at 0 K (Hartree): -422.046207
Internal energy at 298.15 K (Hartree): -422.037693
Enthalpy at 298.15 K (Hartree): -422.036748
Free energy at 298.15 K (Hartree): -422.07913
Heat capacity at 298.15 K (cal/mol K): 31.59
Atomization energy at 0 K (kcal/mol): -1641.48824292
Atomization energy at 298.15 K (kcal/mol): -1652.142718231
Atomization enthalpy at 298.15 K (kcal/mol): -1662.218630244
Atomization free energy at 298.15 K (kcal/mol): -1521.507894611