Molecule SMILES: OC1CC2CCC(=O)C12
Rotational constants A, B, C (GHz): 2.15874, 1.89051, 1.27507
Dipole moment mu (Debye): 4.0063
Isotropic polarizability alpha (Bohr^3): 74.44
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): -0.0115
HOMO-LUMO gap (Hartree): 0.2173
Electronic spatial extent r2 (Bohr^2): 1038.6891
Zero-point vibrational energy (Hartree): 0.160105
Internal energy at 0 K (Hartree): -423.044438
Internal energy at 298.15 K (Hartree): -423.036368
Enthalpy at 298.15 K (Hartree): -423.035424
Free energy at 298.15 K (Hartree): -423.077411
Heat capacity at 298.15 K (cal/mol K): 31.267
Atomization energy at 0 K (kcal/mol): -1873.2059813141
Atomization energy at 298.15 K (kcal/mol): -1885.0288783831
Atomization enthalpy at 298.15 K (kcal/mol): -1895.697786401
Atomization free energy at 298.15 K (kcal/mol): -1744.3859137221