Molecule SMILES: CC12C3CC1(C3)CC2=O
Rotational constants A, B, C (GHz): 2.73722, 1.70282, 1.44484
Dipole moment mu (Debye): 2.613
Isotropic polarizability alpha (Bohr^3): 81.07
HOMO energy (Hartree): -0.235
LUMO energy (Hartree): -0.0204
HOMO-LUMO gap (Hartree): 0.2147
Electronic spatial extent r2 (Bohr^2): 985.403
Zero-point vibrational energy (Hartree): 0.158525
Internal energy at 0 K (Hartree): -385.792976
Internal energy at 298.15 K (Hartree): -385.78522
Enthalpy at 298.15 K (Hartree): -385.784276
Free energy at 298.15 K (Hartree): -385.824773
Heat capacity at 298.15 K (cal/mol K): 31.342
Atomization energy at 0 K (kcal/mol): -1852.0871659191
Atomization energy at 298.15 K (kcal/mol): -1864.1077283231
Atomization enthalpy at 298.15 K (kcal/mol): -1874.776636341
Atomization free energy at 298.15 K (kcal/mol): -1722.7851714151