Molecule SMILES: NC(C#N)C#CC1CN1
Rotational constants A, B, C (GHz): 4.04573, 0.67371, 0.61151
Dipole moment mu (Debye): 3.218
Isotropic polarizability alpha (Bohr^3): 80.96
HOMO energy (Hartree): -0.2508
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1772.4838
Zero-point vibrational energy (Hartree): 0.124546
Internal energy at 0 K (Hartree): -396.86547
Internal energy at 298.15 K (Hartree): -396.856042
Enthalpy at 298.15 K (Hartree): -396.855098
Free energy at 298.15 K (Hartree): -396.90195
Heat capacity at 298.15 K (cal/mol K): 32.647
Atomization energy at 0 K (kcal/mol): -1588.441142096
Atomization energy at 298.15 K (kcal/mol): -1596.745596202
Atomization enthalpy at 298.15 K (kcal/mol): -1605.635516205
Atomization free energy at 298.15 K (kcal/mol): -1481.465917812