Molecule SMILES: NC(CC1CN1)C#N
Rotational constants A, B, C (GHz): 4.54916, 1.04339, 0.94025
Dipole moment mu (Debye): 1.8328
Isotropic polarizability alpha (Bohr^3): 69.33
HOMO energy (Hartree): -0.252
LUMO energy (Hartree): 0.023
HOMO-LUMO gap (Hartree): 0.275
Electronic spatial extent r2 (Bohr^2): 1228.3212
Zero-point vibrational energy (Hartree): 0.143313
Internal energy at 0 K (Hartree): -360.018665
Internal energy at 298.15 K (Hartree): -360.010193
Enthalpy at 298.15 K (Hartree): -360.009249
Free energy at 298.15 K (Hartree): -360.052155
Heat capacity at 298.15 K (cal/mol K): 30.371
Atomization energy at 0 K (kcal/mol): -1588.077814385
Atomization energy at 298.15 K (kcal/mol): -1597.8700923301
Atomization enthalpy at 298.15 K (kcal/mol): -1607.353635847
Atomization free energy at 298.15 K (kcal/mol): -1474.9824948241