Molecule SMILES: OCC1CC1C1COC1
Rotational constants A, B, C (GHz): 3.81146, 0.80257, 0.71891
Dipole moment mu (Debye): 1.5332
Isotropic polarizability alpha (Bohr^3): 79.24
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): 0.0726
HOMO-LUMO gap (Hartree): 0.3159
Electronic spatial extent r2 (Bohr^2): 1588.8738
Zero-point vibrational energy (Hartree): 0.182233
Internal energy at 0 K (Hartree): -424.17643
Internal energy at 298.15 K (Hartree): -424.166944
Enthalpy at 298.15 K (Hartree): -424.166
Free energy at 298.15 K (Hartree): -424.21197
Heat capacity at 298.15 K (cal/mol K): 34.131
Atomization energy at 0 K (kcal/mol): -1955.6895293281
Atomization energy at 298.15 K (kcal/mol): -1968.4009791411
Atomization enthalpy at 298.15 K (kcal/mol): -1980.255879169
Atomization free energy at 298.15 K (kcal/mol): -1815.109315567