Molecule SMILES: OC1C2(O)C3OC2C13O
Rotational constants A, B, C (GHz): 2.25287, 2.0415, 1.27977
Dipole moment mu (Debye): 2.1019
Isotropic polarizability alpha (Bohr^3): 60.21
HOMO energy (Hartree): -0.2317
LUMO energy (Hartree): 0.0542
HOMO-LUMO gap (Hartree): 0.2859
Electronic spatial extent r2 (Bohr^2): 951.5978
Zero-point vibrational energy (Hartree): 0.110037
Internal energy at 0 K (Hartree): -494.788153
Internal energy at 298.15 K (Hartree): -494.78015
Enthalpy at 298.15 K (Hartree): -494.779205
Free energy at 298.15 K (Hartree): -494.820149
Heat capacity at 298.15 K (cal/mol K): 31.017
Atomization energy at 0 K (kcal/mol): -1439.7183715511
Atomization energy at 298.15 K (kcal/mol): -1448.027845729
Atomization enthalpy at 298.15 K (kcal/mol): -1456.324142218
Atomization free energy at 298.15 K (kcal/mol): -1336.5151038661