Molecule SMILES: CCC1C(=O)CC11CC1
Rotational constants A, B, C (GHz): 2.32747, 1.359, 0.95808
Dipole moment mu (Debye): 2.5902
Isotropic polarizability alpha (Bohr^3): 83.46
HOMO energy (Hartree): -0.2365
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.2174
Electronic spatial extent r2 (Bohr^2): 1295.5778
Zero-point vibrational energy (Hartree): 0.180871
Internal energy at 0 K (Hartree): -387.090952
Internal energy at 298.15 K (Hartree): -387.081625
Enthalpy at 298.15 K (Hartree): -387.080681
Free energy at 298.15 K (Hartree): -387.125478
Heat capacity at 298.15 K (cal/mol K): 35.089
Atomization energy at 0 K (kcal/mol): -2038.7271677891
Atomization energy at 298.15 K (kcal/mol): -2051.539019042
Atomization enthalpy at 298.15 K (kcal/mol): -2063.39391907
Atomization free energy at 298.15 K (kcal/mol): -1897.766683574