Molecule SMILES: CC1C(O)CC=C1C=O
Rotational constants A, B, C (GHz): 2.96158, 1.21693, 0.95429
Dipole moment mu (Debye): 4.2047
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1928
Electronic spatial extent r2 (Bohr^2): 1239.4104
Zero-point vibrational energy (Hartree): 0.158417
Internal energy at 0 K (Hartree): -423.053427
Internal energy at 298.15 K (Hartree): -423.044349
Enthalpy at 298.15 K (Hartree): -423.043405
Free energy at 298.15 K (Hartree): -423.087236
Heat capacity at 298.15 K (cal/mol K): 33.701
Atomization energy at 0 K (kcal/mol): -1878.8466597151
Atomization energy at 298.15 K (kcal/mol): -1890.037027712
Atomization enthalpy at 298.15 K (kcal/mol): -1900.70593573
Atomization free energy at 298.15 K (kcal/mol): -1750.551189647