Molecule SMILES: OC1C2COC1COC2
Rotational constants A, B, C (GHz): 2.65577, 1.65361, 1.56448
Dipole moment mu (Debye): 0.7418
Isotropic polarizability alpha (Bohr^3): 69.45
HOMO energy (Hartree): -0.2485
LUMO energy (Hartree): 0.0784
HOMO-LUMO gap (Hartree): 0.3269
Electronic spatial extent r2 (Bohr^2): 955.3218
Zero-point vibrational energy (Hartree): 0.162273
Internal energy at 0 K (Hartree): -460.164083
Internal energy at 298.15 K (Hartree): -460.156819
Enthalpy at 298.15 K (Hartree): -460.155875
Free energy at 298.15 K (Hartree): -460.195369
Heat capacity at 298.15 K (cal/mol K): 29.496
Atomization energy at 0 K (kcal/mol): -1811.6084428561
Atomization energy at 298.15 K (kcal/mol): -1823.93648467
Atomization enthalpy at 298.15 K (kcal/mol): -1834.605392688
Atomization free energy at 298.15 K (kcal/mol): -1681.4737439091