Molecule SMILES: OC1C2C3OC1C23O
Rotational constants A, B, C (GHz): 4.30131, 1.90528, 1.70994
Dipole moment mu (Debye): 2.2999
Isotropic polarizability alpha (Bohr^3): 55.97
HOMO energy (Hartree): -0.2379
LUMO energy (Hartree): 0.0611
HOMO-LUMO gap (Hartree): 0.299
Electronic spatial extent r2 (Bohr^2): 766.2542
Zero-point vibrational energy (Hartree): 0.1072
Internal energy at 0 K (Hartree): -419.59443
Internal energy at 298.15 K (Hartree): -419.588083
Enthalpy at 298.15 K (Hartree): -419.587139
Free energy at 298.15 K (Hartree): -419.624579
Heat capacity at 298.15 K (cal/mol K): 25.458
Atomization energy at 0 K (kcal/mol): -1358.6793492551
Atomization energy at 298.15 K (kcal/mol): -1367.139425593
Atomization enthalpy at 298.15 K (kcal/mol): -1374.843981095
Atomization free energy at 298.15 K (kcal/mol): -1263.700214524