Molecule SMILES: CC1C2C(O)C2C1=O
Rotational constants A, B, C (GHz): 2.6363, 2.17816, 1.73201
Dipole moment mu (Debye): 2.8495
Isotropic polarizability alpha (Bohr^3): 65.11
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0102
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 834.6424
Zero-point vibrational energy (Hartree): 0.129545
Internal energy at 0 K (Hartree): -383.72652
Internal energy at 298.15 K (Hartree): -383.718864
Enthalpy at 298.15 K (Hartree): -383.71792
Free energy at 298.15 K (Hartree): -383.758244
Heat capacity at 298.15 K (cal/mol K): 28.745
Atomization energy at 0 K (kcal/mol): -1577.9002459141
Atomization energy at 298.15 K (kcal/mol): -1587.316645968
Atomization enthalpy at 298.15 K (kcal/mol): -1596.20719348
Atomization free energy at 298.15 K (kcal/mol): -1470.794499758