Molecule SMILES: OC1C2COC1C2O
Rotational constants A, B, C (GHz): 3.32189, 2.08165, 1.73018
Dipole moment mu (Debye): 1.8534
Isotropic polarizability alpha (Bohr^3): 59.23
HOMO energy (Hartree): -0.24
LUMO energy (Hartree): 0.0555
HOMO-LUMO gap (Hartree): 0.2955
Electronic spatial extent r2 (Bohr^2): 793.6491
Zero-point vibrational energy (Hartree): 0.131778
Internal energy at 0 K (Hartree): -420.839468
Internal energy at 298.15 K (Hartree): -420.832757
Enthalpy at 298.15 K (Hartree): -420.831813
Free energy at 298.15 K (Hartree): -420.869905
Heat capacity at 298.15 K (cal/mol K): 26.934
Atomization energy at 0 K (kcal/mol): -1512.1002796831
Atomization energy at 298.15 K (kcal/mol): -1522.109048233
Atomization enthalpy at 298.15 K (kcal/mol): -1530.999595745
Atomization free energy at 298.15 K (kcal/mol): -1403.9309057721