Molecule SMILES: CC1(O)C(O)C=CC1=O
Rotational constants A, B, C (GHz): 2.34851, 1.69781, 1.24674
Dipole moment mu (Debye): 2.0054
Isotropic polarizability alpha (Bohr^3): 70.02
HOMO energy (Hartree): -0.2472
LUMO energy (Hartree): -0.0594
HOMO-LUMO gap (Hartree): 0.1878
Electronic spatial extent r2 (Bohr^2): 1028.6519
Zero-point vibrational energy (Hartree): 0.134404
Internal energy at 0 K (Hartree): -458.991684
Internal energy at 298.15 K (Hartree): -458.982937
Enthalpy at 298.15 K (Hartree): -458.981992
Free energy at 298.15 K (Hartree): -459.024678
Heat capacity at 298.15 K (cal/mol K): 33.311
Atomization energy at 0 K (kcal/mol): -1703.7691386791
Atomization energy at 298.15 K (kcal/mol): -1713.389479158
Atomization enthalpy at 298.15 K (kcal/mol): -1722.871767657
Atomization free energy at 298.15 K (kcal/mol): -1588.077186876