Molecule SMILES: OC1CC(C1)OC1CC1
Rotational constants A, B, C (GHz): 4.25072, 0.82492, 0.77206
Dipole moment mu (Debye): 2.1222
Isotropic polarizability alpha (Bohr^3): 79.46
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.076
HOMO-LUMO gap (Hartree): 0.314
Electronic spatial extent r2 (Bohr^2): 1537.3725
Zero-point vibrational energy (Hartree): 0.181382
Internal energy at 0 K (Hartree): -424.183104
Internal energy at 298.15 K (Hartree): -424.173983
Enthalpy at 298.15 K (Hartree): -424.173039
Free energy at 298.15 K (Hartree): -424.217719
Heat capacity at 298.15 K (cal/mol K): 34.687
Atomization energy at 0 K (kcal/mol): -1959.8775243941
Atomization energy at 298.15 K (kcal/mol): -1972.818014992
Atomization enthalpy at 298.15 K (kcal/mol): -1984.67291502
Atomization free energy at 298.15 K (kcal/mol): -1818.7168648081