Molecule SMILES: OCC1OCC1C1CC1
Rotational constants A, B, C (GHz): 2.93257, 1.03007, 0.82851
Dipole moment mu (Debye): 2.7826
Isotropic polarizability alpha (Bohr^3): 78.48
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3158
Electronic spatial extent r2 (Bohr^2): 1422.4989
Zero-point vibrational energy (Hartree): 0.182743
Internal energy at 0 K (Hartree): -424.184932
Internal energy at 298.15 K (Hartree): -424.175763
Enthalpy at 298.15 K (Hartree): -424.174819
Free energy at 298.15 K (Hartree): -424.219808
Heat capacity at 298.15 K (cal/mol K): 33.886
Atomization energy at 0 K (kcal/mol): -1961.0246108461
Atomization energy at 298.15 K (kcal/mol): -1973.9349810121
Atomization enthalpy at 298.15 K (kcal/mol): -1985.78988104
Atomization free energy at 298.15 K (kcal/mol): -1820.027731109