Molecule SMILES: CC1C2C(O)C1C2C=O
Rotational constants A, B, C (GHz): 3.12441, 1.23562, 1.01842
Dipole moment mu (Debye): 0.9957
Isotropic polarizability alpha (Bohr^3): 76.86
HOMO energy (Hartree): -0.2493
LUMO energy (Hartree): -0.0285
HOMO-LUMO gap (Hartree): 0.2208
Electronic spatial extent r2 (Bohr^2): 1193.868
Zero-point vibrational energy (Hartree): 0.157899
Internal energy at 0 K (Hartree): -422.970526
Internal energy at 298.15 K (Hartree): -422.961577
Enthalpy at 298.15 K (Hartree): -422.960632
Free energy at 298.15 K (Hartree): -423.004332
Heat capacity at 298.15 K (cal/mol K): 33.158
Atomization energy at 0 K (kcal/mol): -1826.8255361061
Atomization energy at 298.15 K (kcal/mol): -1838.096852764
Atomization enthalpy at 298.15 K (kcal/mol): -1848.765133273
Atomization free energy at 298.15 K (kcal/mol): -1698.528183511