Molecule SMILES: NC(C#N)C1(N)CCC1
Rotational constants A, B, C (GHz): 2.49094, 1.28126, 1.14976
Dipole moment mu (Debye): 2.8391
Isotropic polarizability alpha (Bohr^3): 78.91
HOMO energy (Hartree): -0.2475
LUMO energy (Hartree): 0.0315
HOMO-LUMO gap (Hartree): 0.279
Electronic spatial extent r2 (Bohr^2): 1180.6203
Zero-point vibrational energy (Hartree): 0.172121
Internal energy at 0 K (Hartree): -399.322447
Internal energy at 298.15 K (Hartree): -399.313077
Enthalpy at 298.15 K (Hartree): -399.312133
Free energy at 298.15 K (Hartree): -399.356208
Heat capacity at 298.15 K (cal/mol K): 35.76
Atomization energy at 0 K (kcal/mol): -1874.513082561
Atomization energy at 298.15 K (kcal/mol): -1886.408143165
Atomization enthalpy at 298.15 K (kcal/mol): -1897.670047188
Atomization free energy at 298.15 K (kcal/mol): -1739.089737762