Molecule SMILES: COCC1COCO1
Rotational constants A, B, C (GHz): 5.26886, 1.12512, 1.03338
Dipole moment mu (Debye): 0.8372
Isotropic polarizability alpha (Bohr^3): 64.61
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0849
HOMO-LUMO gap (Hartree): 0.3416
Electronic spatial extent r2 (Bohr^2): 1172.424
Zero-point vibrational energy (Hartree): 0.15379
Internal energy at 0 K (Hartree): -422.059112
Internal energy at 298.15 K (Hartree): -422.050794
Enthalpy at 298.15 K (Hartree): -422.049849
Free energy at 298.15 K (Hartree): -422.092818
Heat capacity at 298.15 K (cal/mol K): 28.804
Atomization energy at 0 K (kcal/mol): -1649.5862465651
Atomization energy at 298.15 K (kcal/mol): -1660.3637136401
Atomization enthalpy at 298.15 K (kcal/mol): -1670.439625653
Atomization free energy at 298.15 K (kcal/mol): -1530.097237803