Molecule SMILES: CCC1C(C#N)N1CC
Rotational constants A, B, C (GHz): 1.82973, 1.35514, 0.96606
Dipole moment mu (Debye): 3.1394
Isotropic polarizability alpha (Bohr^3): 84.09
HOMO energy (Hartree): -0.2447
LUMO energy (Hartree): 0.0159
HOMO-LUMO gap (Hartree): 0.2606
Electronic spatial extent r2 (Bohr^2): 1349.9695
Zero-point vibrational energy (Hartree): 0.181329
Internal energy at 0 K (Hartree): -383.262364
Internal energy at 298.15 K (Hartree): -383.252196
Enthalpy at 298.15 K (Hartree): -383.251251
Free energy at 298.15 K (Hartree): -383.297877
Heat capacity at 298.15 K (cal/mol K): 36.547
Atomization energy at 0 K (kcal/mol): -1985.414630658
Atomization energy at 298.15 K (kcal/mol): -1997.6981193331
Atomization enthalpy at 298.15 K (kcal/mol): -2009.552391852
Atomization free energy at 298.15 K (kcal/mol): -1844.7133076601