Molecule SMILES: OCC1CC1OC1CC1
Rotational constants A, B, C (GHz): 2.86729, 1.02152, 0.85402
Dipole moment mu (Debye): 2.7668
Isotropic polarizability alpha (Bohr^3): 79.09
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): 0.0738
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1423.4002
Zero-point vibrational energy (Hartree): 0.181576
Internal energy at 0 K (Hartree): -424.176617
Internal energy at 298.15 K (Hartree): -424.167236
Enthalpy at 298.15 K (Hartree): -424.166292
Free energy at 298.15 K (Hartree): -424.211826
Heat capacity at 298.15 K (cal/mol K): 35.035
Atomization energy at 0 K (kcal/mol): -1955.8068735111
Atomization energy at 298.15 K (kcal/mol): -1968.584211769
Atomization enthalpy at 298.15 K (kcal/mol): -1980.439111797
Atomization free energy at 298.15 K (kcal/mol): -1815.018954271