Molecule SMILES: C1CC2(C1)COCC2=O
Rotational constants A, B, C (GHz): 2.65868, 1.53162, 1.18232
Dipole moment mu (Debye): 1.8569
Isotropic polarizability alpha (Bohr^3): 75.3
HOMO energy (Hartree): -0.2394
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2127
Electronic spatial extent r2 (Bohr^2): 1093.1416
Zero-point vibrational energy (Hartree): 0.15997
Internal energy at 0 K (Hartree): -423.035974
Internal energy at 298.15 K (Hartree): -423.027901
Enthalpy at 298.15 K (Hartree): -423.026957
Free energy at 298.15 K (Hartree): -423.068975
Heat capacity at 298.15 K (cal/mol K): 30.579
Atomization energy at 0 K (kcal/mol): -1867.8947451381
Atomization energy at 298.15 K (kcal/mol): -1879.71575968
Atomization enthalpy at 298.15 K (kcal/mol): -1890.384667698
Atomization free energy at 298.15 K (kcal/mol): -1739.0922477981