Molecule SMILES: CC1=CC2OC1OC2=O
Rotational constants A, B, C (GHz): 3.23002, 1.46999, 1.43381
Dipole moment mu (Debye): 4.0324
Isotropic polarizability alpha (Bohr^3): 65.17
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): -0.0295
HOMO-LUMO gap (Hartree): 0.2254
Electronic spatial extent r2 (Bohr^2): 963.9047
Zero-point vibrational energy (Hartree): 0.11335
Internal energy at 0 K (Hartree): -457.789816
Internal energy at 298.15 K (Hartree): -457.782829
Enthalpy at 298.15 K (Hartree): -457.781884
Free energy at 298.15 K (Hartree): -457.821255
Heat capacity at 298.15 K (cal/mol K): 27.038
Atomization energy at 0 K (kcal/mol): -1577.4377717811
Atomization energy at 298.15 K (kcal/mol): -1586.385422612
Atomization enthalpy at 298.15 K (kcal/mol): -1594.681719101
Atomization free energy at 298.15 K (kcal/mol): -1474.141005255