Molecule SMILES: CC1(C=O)C2CC1C2
Rotational constants A, B, C (GHz): 3.27581, 2.10136, 1.57155
Dipole moment mu (Debye): 2.5407
Isotropic polarizability alpha (Bohr^3): 72.36
HOMO energy (Hartree): -0.2437
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 861.554
Zero-point vibrational energy (Hartree): 0.153447
Internal energy at 0 K (Hartree): -347.757642
Internal energy at 298.15 K (Hartree): -347.750164
Enthalpy at 298.15 K (Hartree): -347.749219
Free energy at 298.15 K (Hartree): -347.789329
Heat capacity at 298.15 K (cal/mol K): 28.629
Atomization energy at 0 K (kcal/mol): -1733.762813861
Atomization energy at 298.15 K (kcal/mol): -1745.068643514
Atomization enthalpy at 298.15 K (kcal/mol): -1755.144555527
Atomization free energy at 298.15 K (kcal/mol): -1613.518911772