Molecule SMILES: NC1C2CN3C2C13C#N
Rotational constants A, B, C (GHz): 2.7971, 1.62739, 1.24505
Dipole moment mu (Debye): 4.2165
Isotropic polarizability alpha (Bohr^3): 73.94
HOMO energy (Hartree): -0.2549
LUMO energy (Hartree): 0.0097
HOMO-LUMO gap (Hartree): 0.2647
Electronic spatial extent r2 (Bohr^2): 1004.0352
Zero-point vibrational energy (Hartree): 0.126196
Internal energy at 0 K (Hartree): -396.86554
Internal energy at 298.15 K (Hartree): -396.858106
Enthalpy at 298.15 K (Hartree): -396.857162
Free energy at 298.15 K (Hartree): -396.897326
Heat capacity at 298.15 K (cal/mol K): 28.906
Atomization energy at 0 K (kcal/mol): -1588.485067726
Atomization energy at 298.15 K (kcal/mol): -1598.0407747781
Atomization enthalpy at 298.15 K (kcal/mol): -1606.930694781
Atomization free energy at 298.15 K (kcal/mol): -1478.564316196