Molecule SMILES: OC1C2C3OC2C13O
Rotational constants A, B, C (GHz): 3.49317, 2.27333, 1.72132
Dipole moment mu (Debye): 3.376
Isotropic polarizability alpha (Bohr^3): 56.63
HOMO energy (Hartree): -0.2283
LUMO energy (Hartree): 0.0622
HOMO-LUMO gap (Hartree): 0.2905
Electronic spatial extent r2 (Bohr^2): 751.32
Zero-point vibrational energy (Hartree): 0.105836
Internal energy at 0 K (Hartree): -419.567629
Internal energy at 298.15 K (Hartree): -419.560911
Enthalpy at 298.15 K (Hartree): -419.559966
Free energy at 298.15 K (Hartree): -419.598149
Heat capacity at 298.15 K (cal/mol K): 26.184
Atomization energy at 0 K (kcal/mol): -1341.8614805461
Atomization energy at 298.15 K (kcal/mol): -1350.088751045
Atomization enthalpy at 298.15 K (kcal/mol): -1357.792679038
Atomization free energy at 298.15 K (kcal/mol): -1247.115151654