Molecule SMILES: OC12COC1C1OC1C2
Rotational constants A, B, C (GHz): 2.72638, 1.86089, 1.44211
Dipole moment mu (Debye): 3.008
Isotropic polarizability alpha (Bohr^3): 66.25
HOMO energy (Hartree): -0.2465
LUMO energy (Hartree): 0.0538
HOMO-LUMO gap (Hartree): 0.3004
Electronic spatial extent r2 (Bohr^2): 924.6663
Zero-point vibrational energy (Hartree): 0.136349
Internal energy at 0 K (Hartree): -458.923751
Internal energy at 298.15 K (Hartree): -458.916507
Enthalpy at 298.15 K (Hartree): -458.915562
Free energy at 298.15 K (Hartree): -458.955175
Heat capacity at 298.15 K (cal/mol K): 28.815
Atomization energy at 0 K (kcal/mol): -1661.1405697821
Atomization energy at 298.15 K (kcal/mol): -1671.704056288
Atomization enthalpy at 298.15 K (kcal/mol): -1681.186344787
Atomization free energy at 298.15 K (kcal/mol): -1544.463428849