Molecule SMILES: CC12CC(C1)C(C=O)=C2
Rotational constants A, B, C (GHz): 4.09698, 1.11113, 1.01439
Dipole moment mu (Debye): 3.7489
Isotropic polarizability alpha (Bohr^3): 84.93
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0576
HOMO-LUMO gap (Hartree): 0.1872
Electronic spatial extent r2 (Bohr^2): 1223.307
Zero-point vibrational energy (Hartree): 0.159452
Internal energy at 0 K (Hartree): -385.882176
Internal energy at 298.15 K (Hartree): -385.874168
Enthalpy at 298.15 K (Hartree): -385.873224
Free energy at 298.15 K (Hartree): -385.914603
Heat capacity at 298.15 K (cal/mol K): 31.305
Atomization energy at 0 K (kcal/mol): -1908.0609687191
Atomization energy at 298.15 K (kcal/mol): -1919.9233988551
Atomization enthalpy at 298.15 K (kcal/mol): -1930.592306873
Atomization free energy at 298.15 K (kcal/mol): -1779.1543048851