Molecule SMILES: COC1C(O)C1(O)CO
Rotational constants A, B, C (GHz): 2.49166, 1.19401, 1.01531
Dipole moment mu (Debye): 2.453
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0524
HOMO-LUMO gap (Hartree): 0.2871
Electronic spatial extent r2 (Bohr^2): 1248.8097
Zero-point vibrational energy (Hartree): 0.156733
Internal energy at 0 K (Hartree): -497.251842
Internal energy at 298.15 K (Hartree): -497.241898
Enthalpy at 298.15 K (Hartree): -497.240954
Free energy at 298.15 K (Hartree): -497.286581
Heat capacity at 298.15 K (cal/mol K): 36.341
Atomization energy at 0 K (kcal/mol): -1730.0021524241
Atomization energy at 298.15 K (kcal/mol): -1740.647842609
Atomization enthalpy at 298.15 K (kcal/mol): -1751.316750627
Atomization free energy at 298.15 K (kcal/mol): -1601.778218382