Molecule SMILES: CN1CC1CCCC=O
Rotational constants A, B, C (GHz): 4.534, 0.57552, 0.54266
Dipole moment mu (Debye): 2.683
Isotropic polarizability alpha (Bohr^3): 84.72
HOMO energy (Hartree): -0.2284
LUMO energy (Hartree): -0.0216
HOMO-LUMO gap (Hartree): 0.2068
Electronic spatial extent r2 (Bohr^2): 2031.2018
Zero-point vibrational energy (Hartree): 0.191935
Internal energy at 0 K (Hartree): -404.325492
Internal energy at 298.15 K (Hartree): -404.315109
Enthalpy at 298.15 K (Hartree): -404.314165
Free energy at 298.15 K (Hartree): -404.36239
Heat capacity at 298.15 K (cal/mol K): 36.615
Atomization energy at 0 K (kcal/mol): -2036.956337391
Atomization energy at 298.15 K (kcal/mol): -2049.9934643751
Atomization enthalpy at 298.15 K (kcal/mol): -2062.441360408
Atomization free energy at 298.15 K (kcal/mol): -1890.490716719