Molecule SMILES: OC12CC1CC(=O)CC2
Rotational constants A, B, C (GHz): 3.10084, 1.32685, 1.10257
Dipole moment mu (Debye): 2.5441
Isotropic polarizability alpha (Bohr^3): 74.72
HOMO energy (Hartree): -0.2373
LUMO energy (Hartree): -0.0135
HOMO-LUMO gap (Hartree): 0.2238
Electronic spatial extent r2 (Bohr^2): 1128.0763
Zero-point vibrational energy (Hartree): 0.159621
Internal energy at 0 K (Hartree): -423.043371
Internal energy at 298.15 K (Hartree): -423.035105
Enthalpy at 298.15 K (Hartree): -423.034161
Free energy at 298.15 K (Hartree): -423.076498
Heat capacity at 298.15 K (cal/mol K): 32.268
Atomization energy at 0 K (kcal/mol): -1872.536429211
Atomization energy at 298.15 K (kcal/mol): -1884.2363345161
Atomization enthalpy at 298.15 K (kcal/mol): -1894.905242534
Atomization free energy at 298.15 K (kcal/mol): -1743.8129980051