Molecule SMILES: CC1=CC(CC1=O)(C)C
Rotational constants A, B, C (GHz): 2.62879, 1.24211, 1.043
Dipole moment mu (Debye): 3.223
Isotropic polarizability alpha (Bohr^3): 86.64
HOMO energy (Hartree): -0.2338
LUMO energy (Hartree): -0.0375
HOMO-LUMO gap (Hartree): 0.1963
Electronic spatial extent r2 (Bohr^2): 1274.0097
Zero-point vibrational energy (Hartree): 0.180768
Internal energy at 0 K (Hartree): -387.148922
Internal energy at 298.15 K (Hartree): -387.139189
Enthalpy at 298.15 K (Hartree): -387.138245
Free energy at 298.15 K (Hartree): -387.183582
Heat capacity at 298.15 K (cal/mol K): 36.407
Atomization energy at 0 K (kcal/mol): -2075.1038645191
Atomization energy at 298.15 K (kcal/mol): -2087.6609471181
Atomization enthalpy at 298.15 K (kcal/mol): -2099.515847146
Atomization free energy at 298.15 K (kcal/mol): -1934.2274665101