Molecule SMILES: OC1C2(O)C3OC3C12O
Rotational constants A, B, C (GHz): 1.94619, 1.69962, 1.68213
Dipole moment mu (Debye): 0.4141
Isotropic polarizability alpha (Bohr^3): 60.05
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.042
HOMO-LUMO gap (Hartree): 0.2759
Electronic spatial extent r2 (Bohr^2): 943.2977
Zero-point vibrational energy (Hartree): 0.109592
Internal energy at 0 K (Hartree): -494.78926
Internal energy at 298.15 K (Hartree): -494.78109
Enthalpy at 298.15 K (Hartree): -494.780146
Free energy at 298.15 K (Hartree): -494.821406
Heat capacity at 298.15 K (cal/mol K): 31.704
Atomization energy at 0 K (kcal/mol): -1440.4130240141
Atomization energy at 298.15 K (kcal/mol): -1448.617704189
Atomization enthalpy at 298.15 K (kcal/mol): -1456.914628187
Atomization free energy at 298.15 K (kcal/mol): -1337.3038826791