Molecule SMILES: CCC(C#N)N1CCC1
Rotational constants A, B, C (GHz): 1.93939, 1.41093, 0.96649
Dipole moment mu (Debye): 3.203
Isotropic polarizability alpha (Bohr^3): 83.24
HOMO energy (Hartree): -0.2349
LUMO energy (Hartree): 0.033
HOMO-LUMO gap (Hartree): 0.2679
Electronic spatial extent r2 (Bohr^2): 1315.4871
Zero-point vibrational energy (Hartree): 0.182575
Internal energy at 0 K (Hartree): -383.265024
Internal energy at 298.15 K (Hartree): -383.255341
Enthalpy at 298.15 K (Hartree): -383.254396
Free energy at 298.15 K (Hartree): -383.300035
Heat capacity at 298.15 K (cal/mol K): 34.921
Atomization energy at 0 K (kcal/mol): -1987.083804598
Atomization energy at 298.15 K (kcal/mol): -1999.671635138
Atomization enthalpy at 298.15 K (kcal/mol): -2011.525907657
Atomization free energy at 298.15 K (kcal/mol): -1846.067472082