Molecule SMILES: OC1CC2C(C1)C2C=O
Rotational constants A, B, C (GHz): 3.06323, 1.07193, 1.00844
Dipole moment mu (Debye): 3.8543
Isotropic polarizability alpha (Bohr^3): 76.15
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0215
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1246.981
Zero-point vibrational energy (Hartree): 0.159555
Internal energy at 0 K (Hartree): -423.029517
Internal energy at 298.15 K (Hartree): -423.021043
Enthalpy at 298.15 K (Hartree): -423.020098
Free energy at 298.15 K (Hartree): -423.062942
Heat capacity at 298.15 K (cal/mol K): 32.066
Atomization energy at 0 K (kcal/mol): -1863.8429195251
Atomization energy at 298.15 K (kcal/mol): -1875.4123029581
Atomization enthalpy at 298.15 K (kcal/mol): -1886.080583467
Atomization free energy at 298.15 K (kcal/mol): -1735.3064860011