Molecule SMILES: CC12C(O)C3C1C=CC23
Rotational constants A, B, C (GHz): 2.92448, 1.62514, 1.38658
Dipole moment mu (Debye): 1.3774
Isotropic polarizability alpha (Bohr^3): 79.04
HOMO energy (Hartree): -0.2186
LUMO energy (Hartree): 0.0037
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 999.6866
Zero-point vibrational energy (Hartree): 0.159525
Internal energy at 0 K (Hartree): -385.837336
Internal energy at 298.15 K (Hartree): -385.829606
Enthalpy at 298.15 K (Hartree): -385.828662
Free energy at 298.15 K (Hartree): -385.868919
Heat capacity at 298.15 K (cal/mol K): 31.475
Atomization energy at 0 K (kcal/mol): -1879.923465159
Atomization energy at 298.15 K (kcal/mol): -1891.960342797
Atomization enthalpy at 298.15 K (kcal/mol): -1902.629250815
Atomization free energy at 298.15 K (kcal/mol): -1750.487183729