Molecule SMILES: COCC1C2OC2C1=O
Rotational constants A, B, C (GHz): 3.2107, 1.03436, 0.86261
Dipole moment mu (Debye): 1.9512
Isotropic polarizability alpha (Bohr^3): 69.88
HOMO energy (Hartree): -0.2482
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2151
Electronic spatial extent r2 (Bohr^2): 1343.5708
Zero-point vibrational energy (Hartree): 0.133665
Internal energy at 0 K (Hartree): -458.915923
Internal energy at 298.15 K (Hartree): -458.907159
Enthalpy at 298.15 K (Hartree): -458.906215
Free energy at 298.15 K (Hartree): -458.950385
Heat capacity at 298.15 K (cal/mol K): 30.946
Atomization energy at 0 K (kcal/mol): -1656.2284293301
Atomization energy at 298.15 K (kcal/mol): -1665.8381021561
Atomization enthalpy at 298.15 K (kcal/mol): -1675.321018164
Atomization free energy at 298.15 K (kcal/mol): -1541.4576607391