Molecule SMILES: COCC1CC1COC
Rotational constants A, B, C (GHz): 3.73526, 0.62478, 0.57081
Dipole moment mu (Debye): 1.8136
Isotropic polarizability alpha (Bohr^3): 85.07
HOMO energy (Hartree): -0.2486
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3339
Electronic spatial extent r2 (Bohr^2): 2022.1579
Zero-point vibrational energy (Hartree): 0.203355
Internal energy at 0 K (Hartree): -425.384524
Internal energy at 298.15 K (Hartree): -425.373575
Enthalpy at 298.15 K (Hartree): -425.372631
Free energy at 298.15 K (Hartree): -425.421986
Heat capacity at 298.15 K (cal/mol K): 37.873
Atomization energy at 0 K (kcal/mol): -2085.9277672601
Atomization energy at 298.15 K (kcal/mol): -2099.4982768941
Atomization enthalpy at 298.15 K (kcal/mol): -2112.539168932
Atomization free energy at 298.15 K (kcal/mol): -1933.182664025