Molecule SMILES: CC12CC(C1)C(CO)=C2
Rotational constants A, B, C (GHz): 3.36378, 1.1208, 0.97564
Dipole moment mu (Debye): 1.4188
Isotropic polarizability alpha (Bohr^3): 84.94
HOMO energy (Hartree): -0.2099
LUMO energy (Hartree): 0.0264
HOMO-LUMO gap (Hartree): 0.2363
Electronic spatial extent r2 (Bohr^2): 1298.1712
Zero-point vibrational energy (Hartree): 0.182381
Internal energy at 0 K (Hartree): -387.05834
Internal energy at 298.15 K (Hartree): -387.049527
Enthalpy at 298.15 K (Hartree): -387.048583
Free energy at 298.15 K (Hartree): -387.091663
Heat capacity at 298.15 K (cal/mol K): 34.251
Atomization energy at 0 K (kcal/mol): -2018.2628442811
Atomization energy at 298.15 K (kcal/mol): -2031.3972351601
Atomization enthalpy at 298.15 K (kcal/mol): -2043.252135188
Atomization free energy at 298.15 K (kcal/mol): -1876.5474667391