Molecule SMILES: CN1CCCCC(=O)C1
Rotational constants A, B, C (GHz): 2.20909, 1.48745, 1.01806
Dipole moment mu (Debye): 3.0453
Isotropic polarizability alpha (Bohr^3): 82.93
HOMO energy (Hartree): -0.2151
LUMO energy (Hartree): -0.0183
HOMO-LUMO gap (Hartree): 0.1968
Electronic spatial extent r2 (Bohr^2): 1249.5467
Zero-point vibrational energy (Hartree): 0.195441
Internal energy at 0 K (Hartree): -404.359435
Internal energy at 298.15 K (Hartree): -404.350294
Enthalpy at 298.15 K (Hartree): -404.34935
Free energy at 298.15 K (Hartree): -404.393562
Heat capacity at 298.15 K (cal/mol K): 34.353
Atomization energy at 0 K (kcal/mol): -2058.2558753781
Atomization energy at 298.15 K (kcal/mol): -2072.0723685401
Atomization enthalpy at 298.15 K (kcal/mol): -2084.520264573
Atomization free energy at 298.15 K (kcal/mol): -1910.051427267