Molecule SMILES: CCOC1C2OC1C2=O
Rotational constants A, B, C (GHz): 5.46092, 0.8442, 0.82009
Dipole moment mu (Debye): 3.3137
Isotropic polarizability alpha (Bohr^3): 70.53
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0195
HOMO-LUMO gap (Hartree): 0.2372
Electronic spatial extent r2 (Bohr^2): 1425.5145
Zero-point vibrational energy (Hartree): 0.133278
Internal energy at 0 K (Hartree): -458.884123
Internal energy at 298.15 K (Hartree): -458.875523
Enthalpy at 298.15 K (Hartree): -458.874579
Free energy at 298.15 K (Hartree): -458.91824
Heat capacity at 298.15 K (cal/mol K): 30.991
Atomization energy at 0 K (kcal/mol): -1636.2736431301
Atomization energy at 298.15 K (kcal/mol): -1645.9862274321
Atomization enthalpy at 298.15 K (kcal/mol): -1655.46914344
Atomization free energy at 298.15 K (kcal/mol): -1521.286383934