Molecule SMILES: CC1C2C(O)C1(C)C2=O
Rotational constants A, B, C (GHz): 2.21772, 1.43584, 1.40416
Dipole moment mu (Debye): 2.7106
Isotropic polarizability alpha (Bohr^3): 76.49
HOMO energy (Hartree): -0.2313
LUMO energy (Hartree): 0.0063
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1086.216
Zero-point vibrational energy (Hartree): 0.157272
Internal energy at 0 K (Hartree): -422.991451
Internal energy at 298.15 K (Hartree): -422.982192
Enthalpy at 298.15 K (Hartree): -422.981248
Free energy at 298.15 K (Hartree): -423.024857
Heat capacity at 298.15 K (cal/mol K): 34.77
Atomization energy at 0 K (kcal/mol): -1839.9561619311
Atomization energy at 298.15 K (kcal/mol): -1851.032950799
Atomization enthalpy at 298.15 K (kcal/mol): -1861.701858817
Atomization free energy at 298.15 K (kcal/mol): -1711.407805736