Molecule SMILES: C1C2COCOCC12
Rotational constants A, B, C (GHz): 3.30812, 2.16747, 1.47629
Dipole moment mu (Debye): 1.9459
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.2536
LUMO energy (Hartree): 0.0833
HOMO-LUMO gap (Hartree): 0.3369
Electronic spatial extent r2 (Bohr^2): 865.8114
Zero-point vibrational energy (Hartree): 0.15679
Internal energy at 0 K (Hartree): -384.921392
Internal energy at 298.15 K (Hartree): -384.914773
Enthalpy at 298.15 K (Hartree): -384.913829
Free energy at 298.15 K (Hartree): -384.95192
Heat capacity at 298.15 K (cal/mol K): 26.596
Atomization energy at 0 K (kcal/mol): -1699.8415598481
Atomization energy at 298.15 K (kcal/mol): -1711.685792223
Atomization enthalpy at 298.15 K (kcal/mol): -1721.7623317451
Atomization free energy at 298.15 K (kcal/mol): -1578.614351156