Molecule SMILES: CC1CC11CCCC1=O
Rotational constants A, B, C (GHz): 2.52374, 1.42146, 1.08312
Dipole moment mu (Debye): 2.8455
Isotropic polarizability alpha (Bohr^3): 83.61
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): -0.0105
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1205.1499
Zero-point vibrational energy (Hartree): 0.183098
Internal energy at 0 K (Hartree): -387.126778
Internal energy at 298.15 K (Hartree): -387.11803
Enthalpy at 298.15 K (Hartree): -387.117086
Free energy at 298.15 K (Hartree): -387.16015
Heat capacity at 298.15 K (cal/mol K): 33.686
Atomization energy at 0 K (kcal/mol): -2061.2083052231
Atomization energy at 298.15 K (kcal/mol): -2074.3834841871
Atomization enthalpy at 298.15 K (kcal/mol): -2086.238384215
Atomization free energy at 298.15 K (kcal/mol): -1919.5236756221