Molecule SMILES: OCC12CC(C1)OC2
Rotational constants A, B, C (GHz): 4.08431, 1.66071, 1.52935
Dipole moment mu (Debye): 2.8714
Isotropic polarizability alpha (Bohr^3): 67.18
HOMO energy (Hartree): -0.2332
LUMO energy (Hartree): 0.0664
HOMO-LUMO gap (Hartree): 0.2996
Electronic spatial extent r2 (Bohr^2): 889.4046
Zero-point vibrational energy (Hartree): 0.155051
Internal energy at 0 K (Hartree): -384.909563
Internal energy at 298.15 K (Hartree): -384.902373
Enthalpy at 298.15 K (Hartree): -384.901429
Free energy at 298.15 K (Hartree): -384.940916
Heat capacity at 298.15 K (cal/mol K): 28.075
Atomization energy at 0 K (kcal/mol): -1692.418755887
Atomization energy at 298.15 K (kcal/mol): -1703.904680623
Atomization enthalpy at 298.15 K (kcal/mol): -1713.981220145
Atomization free energy at 298.15 K (kcal/mol): -1571.7092421201