Molecule SMILES: O1C2C1C1OC21
Rotational constants A, B, C (GHz): 8.11323, 4.36927, 4.15208
Dipole moment mu (Debye): 3.1711
Isotropic polarizability alpha (Bohr^3): 41.15
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0396
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 376.0072
Zero-point vibrational energy (Hartree): 0.072361
Internal energy at 0 K (Hartree): -305.057353
Internal energy at 298.15 K (Hartree): -305.053089
Enthalpy at 298.15 K (Hartree): -305.052145
Free energy at 298.15 K (Hartree): -305.084646
Heat capacity at 298.15 K (cal/mol K): 16.443
Atomization energy at 0 K (kcal/mol): -966.373272635
Atomization energy at 298.15 K (kcal/mol): -972.585611735
Atomization enthalpy at 298.15 K (kcal/mol): -977.919438235
Atomization free energy at 298.15 K (kcal/mol): -901.483194454