Molecule SMILES: CC1C2CC1(C)C2C=O
Rotational constants A, B, C (GHz): 2.26808, 1.37315, 1.32928
Dipole moment mu (Debye): 2.2519
Isotropic polarizability alpha (Bohr^3): 83.89
HOMO energy (Hartree): -0.2441
LUMO energy (Hartree): -0.0248
HOMO-LUMO gap (Hartree): 0.2193
Electronic spatial extent r2 (Bohr^2): 1147.2211
Zero-point vibrational energy (Hartree): 0.181136
Internal energy at 0 K (Hartree): -387.056245
Internal energy at 298.15 K (Hartree): -387.04711
Enthalpy at 298.15 K (Hartree): -387.046166
Free energy at 298.15 K (Hartree): -387.089813
Heat capacity at 298.15 K (cal/mol K): 34.66
Atomization energy at 0 K (kcal/mol): -2016.9482129261
Atomization energy at 298.15 K (kcal/mol): -2029.8805459071
Atomization enthalpy at 298.15 K (kcal/mol): -2041.735445935
Atomization free energy at 298.15 K (kcal/mol): -1875.3865750891