Molecule SMILES: C1OC2COC12
Rotational constants A, B, C (GHz): 7.05665, 4.31839, 3.33279
Dipole moment mu (Debye): 1.2594
Isotropic polarizability alpha (Bohr^3): 45.53
HOMO energy (Hartree): -0.2484
LUMO energy (Hartree): 0.0584
HOMO-LUMO gap (Hartree): 0.3068
Electronic spatial extent r2 (Bohr^2): 432.6079
Zero-point vibrational energy (Hartree): 0.097397
Internal energy at 0 K (Hartree): -306.313133
Internal energy at 298.15 K (Hartree): -306.30834
Enthalpy at 298.15 K (Hartree): -306.307396
Free energy at 298.15 K (Hartree): -306.341231
Heat capacity at 298.15 K (cal/mol K): 17.525
Atomization energy at 0 K (kcal/mol): -1126.534904741
Atomization energy at 298.15 K (kcal/mol): -1134.192397068
Atomization enthalpy at 298.15 K (kcal/mol): -1140.712215578
Atomization free energy at 298.15 K (kcal/mol): -1048.779009533