Molecule SMILES: CC1CCNC(C1)C#N
Rotational constants A, B, C (GHz): 2.36308, 1.32389, 1.08286
Dipole moment mu (Debye): 3.0631
Isotropic polarizability alpha (Bohr^3): 82.27
HOMO energy (Hartree): -0.2462
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2794
Electronic spatial extent r2 (Bohr^2): 1225.7808
Zero-point vibrational energy (Hartree): 0.185309
Internal energy at 0 K (Hartree): -383.302063
Internal energy at 298.15 K (Hartree): -383.29333
Enthalpy at 298.15 K (Hartree): -383.292385
Free energy at 298.15 K (Hartree): -383.335246
Heat capacity at 298.15 K (cal/mol K): 33.735
Atomization energy at 0 K (kcal/mol): -2010.326110449
Atomization energy at 298.15 K (kcal/mol): -2023.5100745391
Atomization enthalpy at 298.15 K (kcal/mol): -2035.364347058
Atomization free energy at 298.15 K (kcal/mol): -1868.162691481