Molecule SMILES: CC(O)C1CCC11CN1
Rotational constants A, B, C (GHz): 2.40756, 1.38023, 0.98335
Dipole moment mu (Debye): 2.4063
Isotropic polarizability alpha (Bohr^3): 82.28
HOMO energy (Hartree): -0.232
LUMO energy (Hartree): 0.0607
HOMO-LUMO gap (Hartree): 0.2927
Electronic spatial extent r2 (Bohr^2): 1271.0263
Zero-point vibrational energy (Hartree): 0.193764
Internal energy at 0 K (Hartree): -404.312463
Internal energy at 298.15 K (Hartree): -404.302949
Enthalpy at 298.15 K (Hartree): -404.302005
Free energy at 298.15 K (Hartree): -404.346678
Heat capacity at 298.15 K (cal/mol K): 36.322
Atomization energy at 0 K (kcal/mol): -2028.78052263
Atomization energy at 298.15 K (kcal/mol): -2042.3629549351
Atomization enthalpy at 298.15 K (kcal/mol): -2054.810850968
Atomization free energy at 298.15 K (kcal/mol): -1880.631295311