Molecule SMILES: CCC1CCNC1C#N
Rotational constants A, B, C (GHz): 2.074, 1.46894, 1.0176
Dipole moment mu (Debye): 4.6839
Isotropic polarizability alpha (Bohr^3): 82.06
HOMO energy (Hartree): -0.236
LUMO energy (Hartree): 0.0339
HOMO-LUMO gap (Hartree): 0.2699
Electronic spatial extent r2 (Bohr^2): 1255.4133
Zero-point vibrational energy (Hartree): 0.184069
Internal energy at 0 K (Hartree): -383.29223
Internal energy at 298.15 K (Hartree): -383.282863
Enthalpy at 298.15 K (Hartree): -383.281919
Free energy at 298.15 K (Hartree): -383.326884
Heat capacity at 298.15 K (cal/mol K): 34.555
Atomization energy at 0 K (kcal/mol): -2004.1558144521
Atomization energy at 298.15 K (kcal/mol): -2016.9419378361
Atomization enthalpy at 298.15 K (kcal/mol): -2028.796837864
Atomization free energy at 298.15 K (kcal/mol): -1862.9154612231