Molecule SMILES: COCC1=CCOC1=O
Rotational constants A, B, C (GHz): 3.51126, 0.9894, 0.78326
Dipole moment mu (Debye): 3.8981
Isotropic polarizability alpha (Bohr^3): 72.33
HOMO energy (Hartree): -0.2653
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.229
Electronic spatial extent r2 (Bohr^2): 1421.6047
Zero-point vibrational energy (Hartree): 0.135316
Internal energy at 0 K (Hartree): -459.000057
Internal energy at 298.15 K (Hartree): -458.991332
Enthalpy at 298.15 K (Hartree): -458.990387
Free energy at 298.15 K (Hartree): -459.034453
Heat capacity at 298.15 K (cal/mol K): 30.597
Atomization energy at 0 K (kcal/mol): -1709.0232715361
Atomization energy at 298.15 K (kcal/mol): -1718.657417213
Atomization enthalpy at 298.15 K (kcal/mol): -1728.139705712
Atomization free energy at 298.15 K (kcal/mol): -1594.2110873511