Molecule SMILES: CC1C(C)C(=O)C1C
Rotational constants A, B, C (GHz): 2.55779, 1.98773, 1.34163
Dipole moment mu (Debye): 2.7454
Isotropic polarizability alpha (Bohr^3): 74.93
HOMO energy (Hartree): -0.2319
LUMO energy (Hartree): -0.0113
HOMO-LUMO gap (Hartree): 0.2205
Electronic spatial extent r2 (Bohr^2): 1004.5983
Zero-point vibrational energy (Hartree): 0.175141
Internal energy at 0 K (Hartree): -349.026836
Internal energy at 298.15 K (Hartree): -349.017643
Enthalpy at 298.15 K (Hartree): -349.016698
Free energy at 298.15 K (Hartree): -349.060385
Heat capacity at 298.15 K (cal/mol K): 33.564
Atomization energy at 0 K (kcal/mol): -1902.3418516931
Atomization energy at 298.15 K (kcal/mol): -1914.3486088991
Atomization enthalpy at 298.15 K (kcal/mol): -1925.610512922
Atomization free energy at 298.15 K (kcal/mol): -1769.8954095901