Molecule SMILES: CC1CC2(CCC2=O)C1
Rotational constants A, B, C (GHz): 2.80913, 1.36275, 1.09707
Dipole moment mu (Debye): 2.6124
Isotropic polarizability alpha (Bohr^3): 83.15
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0212
HOMO-LUMO gap (Hartree): 0.2138
Electronic spatial extent r2 (Bohr^2): 1193.6035
Zero-point vibrational energy (Hartree): 0.181844
Internal energy at 0 K (Hartree): -387.097263
Internal energy at 298.15 K (Hartree): -387.088337
Enthalpy at 298.15 K (Hartree): -387.087393
Free energy at 298.15 K (Hartree): -387.131515
Heat capacity at 298.15 K (cal/mol K): 33.957
Atomization energy at 0 K (kcal/mol): -2042.6873770881
Atomization energy at 298.15 K (kcal/mol): -2055.7508594501
Atomization enthalpy at 298.15 K (kcal/mol): -2067.605759478
Atomization free energy at 298.15 K (kcal/mol): -1901.5549554071