Molecule SMILES: CCC1CC(=O)C11CC1
Rotational constants A, B, C (GHz): 2.52586, 1.23258, 0.93141
Dipole moment mu (Debye): 3.0008
Isotropic polarizability alpha (Bohr^3): 84.36
HOMO energy (Hartree): -0.2347
LUMO energy (Hartree): -0.0161
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 1330.779
Zero-point vibrational energy (Hartree): 0.181113
Internal energy at 0 K (Hartree): -387.096636
Internal energy at 298.15 K (Hartree): -387.087253
Enthalpy at 298.15 K (Hartree): -387.086308
Free energy at 298.15 K (Hartree): -387.131277
Heat capacity at 298.15 K (cal/mol K): 35.006
Atomization energy at 0 K (kcal/mol): -2042.293928945
Atomization energy at 298.15 K (kcal/mol): -2055.070639694
Atomization enthalpy at 298.15 K (kcal/mol): -2066.924912213
Atomization free energy at 298.15 K (kcal/mol): -1901.4056082651