Molecule SMILES: OC1CCC1OC1CC1
Rotational constants A, B, C (GHz): 3.16109, 1.04759, 0.88704
Dipole moment mu (Debye): 2.413
Isotropic polarizability alpha (Bohr^3): 79.06
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): 0.0698
HOMO-LUMO gap (Hartree): 0.3147
Electronic spatial extent r2 (Bohr^2): 1376.864
Zero-point vibrational energy (Hartree): 0.181844
Internal energy at 0 K (Hartree): -424.185727
Internal energy at 298.15 K (Hartree): -424.176702
Enthalpy at 298.15 K (Hartree): -424.175758
Free energy at 298.15 K (Hartree): -424.220435
Heat capacity at 298.15 K (cal/mol K): 34.354
Atomization energy at 0 K (kcal/mol): -1961.523480501
Atomization energy at 298.15 K (kcal/mol): -1974.524211963
Atomization enthalpy at 298.15 K (kcal/mol): -1986.379111991
Atomization free energy at 298.15 K (kcal/mol): -1820.421179252