Molecule SMILES: CC(=O)C1CCC11CO1
Rotational constants A, B, C (GHz): 2.36157, 1.47223, 1.10415
Dipole moment mu (Debye): 1.0288
Isotropic polarizability alpha (Bohr^3): 76.04
HOMO energy (Hartree): -0.2433
LUMO energy (Hartree): -0.0158
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1157.9945
Zero-point vibrational energy (Hartree): 0.15726
Internal energy at 0 K (Hartree): -423.016111
Internal energy at 298.15 K (Hartree): -423.007118
Enthalpy at 298.15 K (Hartree): -423.006174
Free energy at 298.15 K (Hartree): -423.05038
Heat capacity at 298.15 K (cal/mol K): 33.096
Atomization energy at 0 K (kcal/mol): -1855.4305338711
Atomization energy at 298.15 K (kcal/mol): -1866.674240133
Atomization enthalpy at 298.15 K (kcal/mol): -1877.343148151
Atomization free energy at 298.15 K (kcal/mol): -1727.4237179431