Molecule SMILES: OC1C2OCC12O
Rotational constants A, B, C (GHz): 3.86004, 2.92095, 2.19271
Dipole moment mu (Debye): 1.1029
Isotropic polarizability alpha (Bohr^3): 49.09
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0545
HOMO-LUMO gap (Hartree): 0.2891
Electronic spatial extent r2 (Bohr^2): 619.244
Zero-point vibrational energy (Hartree): 0.100897
Internal energy at 0 K (Hartree): -381.524347
Internal energy at 298.15 K (Hartree): -381.517963
Enthalpy at 298.15 K (Hartree): -381.517019
Free energy at 298.15 K (Hartree): -381.554215
Heat capacity at 298.15 K (cal/mol K): 24.164
Atomization energy at 0 K (kcal/mol): -1218.549686956
Atomization energy at 298.15 K (kcal/mol): -1226.097365208
Atomization enthalpy at 298.15 K (kcal/mol): -1233.209552214
Atomization free energy at 298.15 K (kcal/mol): -1132.521340601