Molecule SMILES: NC(CC#N)C1CN1
Rotational constants A, B, C (GHz): 4.59082, 1.09525, 0.9618
Dipole moment mu (Debye): 4.2724
Isotropic polarizability alpha (Bohr^3): 68.92
HOMO energy (Hartree): -0.249
LUMO energy (Hartree): 0.0347
HOMO-LUMO gap (Hartree): 0.2837
Electronic spatial extent r2 (Bohr^2): 1189.82
Zero-point vibrational energy (Hartree): 0.142939
Internal energy at 0 K (Hartree): -360.019676
Internal energy at 298.15 K (Hartree): -360.011136
Enthalpy at 298.15 K (Hartree): -360.010192
Free energy at 298.15 K (Hartree): -360.053203
Heat capacity at 298.15 K (cal/mol K): 30.563
Atomization energy at 0 K (kcal/mol): -1588.712225984
Atomization energy at 298.15 K (kcal/mol): -1598.461833317
Atomization enthalpy at 298.15 K (kcal/mol): -1607.945376834
Atomization free energy at 298.15 K (kcal/mol): -1475.640124256