Molecule SMILES: CC12CC1C1(CO1)C2=O
Rotational constants A, B, C (GHz): 2.8891, 1.48814, 1.17847
Dipole moment mu (Debye): 3.5542
Isotropic polarizability alpha (Bohr^3): 74.37
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.2144
Electronic spatial extent r2 (Bohr^2): 1077.901
Zero-point vibrational energy (Hartree): 0.134427
Internal energy at 0 K (Hartree): -421.795811
Internal energy at 298.15 K (Hartree): -421.787532
Enthalpy at 298.15 K (Hartree): -421.786588
Free energy at 298.15 K (Hartree): -421.82864
Heat capacity at 298.15 K (cal/mol K): 30.993
Atomization energy at 0 K (kcal/mol): -1717.5329210851
Atomization energy at 298.15 K (kcal/mol): -1727.4475632851
Atomization enthalpy at 298.15 K (kcal/mol): -1736.930479293
Atomization free energy at 298.15 K (kcal/mol): -1601.9934539691