Molecule SMILES: C1CC2(CC(=O)C2)OC1
Rotational constants A, B, C (GHz): 4.24525, 1.05635, 1.01026
Dipole moment mu (Debye): 3.4611
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.233
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.2146
Electronic spatial extent r2 (Bohr^2): 1226.5336
Zero-point vibrational energy (Hartree): 0.1589
Internal energy at 0 K (Hartree): -423.045061
Internal energy at 298.15 K (Hartree): -423.036924
Enthalpy at 298.15 K (Hartree): -423.03598
Free energy at 298.15 K (Hartree): -423.078471
Heat capacity at 298.15 K (cal/mol K): 31.198
Atomization energy at 0 K (kcal/mol): -1873.596919421
Atomization energy at 298.15 K (kcal/mol): -1885.377773387
Atomization enthalpy at 298.15 K (kcal/mol): -1896.046681405
Atomization free energy at 298.15 K (kcal/mol): -1745.051073262