Molecule SMILES: CC12CC1C(CO)C2=O
Rotational constants A, B, C (GHz): 3.08479, 1.2436, 0.99157
Dipole moment mu (Debye): 3.8468
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0198
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1227.2193
Zero-point vibrational energy (Hartree): 0.158241
Internal energy at 0 K (Hartree): -423.017429
Internal energy at 298.15 K (Hartree): -423.008345
Enthalpy at 298.15 K (Hartree): -423.007401
Free energy at 298.15 K (Hartree): -423.051289
Heat capacity at 298.15 K (cal/mol K): 33.709
Atomization energy at 0 K (kcal/mol): -1856.2575907331
Atomization energy at 298.15 K (kcal/mol): -1867.4441936761
Atomization enthalpy at 298.15 K (kcal/mol): -1878.1131016941
Atomization free energy at 298.15 K (kcal/mol): -1727.9941236241