Molecule SMILES: OC1C(=O)CCC11CC1
Rotational constants A, B, C (GHz): 2.53231, 1.60965, 1.1498
Dipole moment mu (Debye): 2.559
Isotropic polarizability alpha (Bohr^3): 75.19
HOMO energy (Hartree): -0.2488
LUMO energy (Hartree): -0.027
HOMO-LUMO gap (Hartree): 0.2217
Electronic spatial extent r2 (Bohr^2): 1093.5682
Zero-point vibrational energy (Hartree): 0.159227
Internal energy at 0 K (Hartree): -423.045434
Internal energy at 298.15 K (Hartree): -423.037124
Enthalpy at 298.15 K (Hartree): -423.036179
Free energy at 298.15 K (Hartree): -423.078256
Heat capacity at 298.15 K (cal/mol K): 32.398
Atomization energy at 0 K (kcal/mol): -1873.8309802781
Atomization energy at 298.15 K (kcal/mol): -1885.503275187
Atomization enthalpy at 298.15 K (kcal/mol): -1896.171555696
Atomization free energy at 298.15 K (kcal/mol): -1744.916158827