Molecule SMILES: CC12CC1(CC=O)CC2
Rotational constants A, B, C (GHz): 3.19469, 1.00091, 0.89416
Dipole moment mu (Debye): 2.8961
Isotropic polarizability alpha (Bohr^3): 84.53
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0188
HOMO-LUMO gap (Hartree): 0.2169
Electronic spatial extent r2 (Bohr^2): 1380.9125
Zero-point vibrational energy (Hartree): 0.180718
Internal energy at 0 K (Hartree): -387.081102
Internal energy at 298.15 K (Hartree): -387.071684
Enthalpy at 298.15 K (Hartree): -387.07074
Free energy at 298.15 K (Hartree): -387.115996
Heat capacity at 298.15 K (cal/mol K): 34.861
Atomization energy at 0 K (kcal/mol): -2032.5462041391
Atomization energy at 298.15 K (kcal/mol): -2045.3009520731
Atomization enthalpy at 298.15 K (kcal/mol): -2057.155852101
Atomization free energy at 298.15 K (kcal/mol): -1891.8166432361