Molecule SMILES: OC12CC1CC(=O)C2
Rotational constants A, B, C (GHz): 4.08264, 1.70289, 1.43384
Dipole moment mu (Debye): 2.4195
Isotropic polarizability alpha (Bohr^3): 64.05
HOMO energy (Hartree): -0.2415
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2225
Electronic spatial extent r2 (Bohr^2): 877.8602
Zero-point vibrational energy (Hartree): 0.130184
Internal energy at 0 K (Hartree): -383.75686
Internal energy at 298.15 K (Hartree): -383.749744
Enthalpy at 298.15 K (Hartree): -383.748799
Free energy at 298.15 K (Hartree): -383.788031
Heat capacity at 298.15 K (cal/mol K): 27.918
Atomization energy at 0 K (kcal/mol): -1596.9388689741
Atomization energy at 298.15 K (kcal/mol): -1606.6941238881
Atomization enthalpy at 298.15 K (kcal/mol): -1615.584043891
Atomization free energy at 298.15 K (kcal/mol): -1489.486110341