Molecule SMILES: N=CN1C=NCC1C#N
Rotational constants A, B, C (GHz): 2.19553, 1.62726, 1.00275
Dipole moment mu (Debye): 2.7693
Isotropic polarizability alpha (Bohr^3): 74.74
HOMO energy (Hartree): -0.2454
LUMO energy (Hartree): -0.0287
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 1131.1808
Zero-point vibrational energy (Hartree): 0.114435
Internal energy at 0 K (Hartree): -413.008574
Internal energy at 298.15 K (Hartree): -413.000424
Enthalpy at 298.15 K (Hartree): -412.99948
Free energy at 298.15 K (Hartree): -413.042473
Heat capacity at 298.15 K (cal/mol K): 28.523
Atomization energy at 0 K (kcal/mol): -1529.636018688
Atomization energy at 298.15 K (kcal/mol): -1537.853249043
Atomization enthalpy at 298.15 K (kcal/mol): -1546.150173041
Atomization free energy at 298.15 K (kcal/mol): -1427.418567642