Molecule SMILES: CC1OC2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.32958, 1.68768, 1.41416
Dipole moment mu (Debye): 2.6233
Isotropic polarizability alpha (Bohr^3): 68.27
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 993.3505
Zero-point vibrational energy (Hartree): 0.135033
Internal energy at 0 K (Hartree): -458.962253
Internal energy at 298.15 K (Hartree): -458.954123
Enthalpy at 298.15 K (Hartree): -458.953179
Free energy at 298.15 K (Hartree): -458.994957
Heat capacity at 298.15 K (cal/mol K): 31.023
Atomization energy at 0 K (kcal/mol): -1685.3009213001
Atomization energy at 298.15 K (kcal/mol): -1695.308434832
Atomization enthalpy at 298.15 K (kcal/mol): -1704.79135084
Atomization free energy at 298.15 K (kcal/mol): -1569.4269918871