Molecule SMILES: OC1C2OC1C21CC1
Rotational constants A, B, C (GHz): 5.1578, 1.61248, 1.44657
Dipole moment mu (Debye): 1.9012
Isotropic polarizability alpha (Bohr^3): 65.32
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3187
Electronic spatial extent r2 (Bohr^2): 880.4216
Zero-point vibrational energy (Hartree): 0.130247
Internal energy at 0 K (Hartree): -383.641157
Internal energy at 298.15 K (Hartree): -383.63451
Enthalpy at 298.15 K (Hartree): -383.633566
Free energy at 298.15 K (Hartree): -383.671649
Heat capacity at 298.15 K (cal/mol K): 26.769
Atomization energy at 0 K (kcal/mol): -1524.3341951471
Atomization energy at 298.15 K (kcal/mol): -1534.383751782
Atomization enthalpy at 298.15 K (kcal/mol): -1543.274299294
Atomization free energy at 298.15 K (kcal/mol): -1416.455357903