Molecule SMILES: NC1C2NC1(C#N)C2N
Rotational constants A, B, C (GHz): 1.99077, 1.68736, 1.23022
Dipole moment mu (Debye): 3.9485
Isotropic polarizability alpha (Bohr^3): 75.27
HOMO energy (Hartree): -0.2386
LUMO energy (Hartree): 0.0085
HOMO-LUMO gap (Hartree): 0.2471
Electronic spatial extent r2 (Bohr^2): 1076.5659
Zero-point vibrational energy (Hartree): 0.138112
Internal energy at 0 K (Hartree): -414.115766
Internal energy at 298.15 K (Hartree): -414.10747
Enthalpy at 298.15 K (Hartree): -414.106526
Free energy at 298.15 K (Hartree): -414.148439
Heat capacity at 298.15 K (cal/mol K): 31.931
Atomization energy at 0 K (kcal/mol): -1596.557343502
Atomization energy at 298.15 K (kcal/mol): -1606.460063031
Atomization enthalpy at 298.15 K (kcal/mol): -1615.942979039
Atomization free energy at 298.15 K (kcal/mol): -1480.19960465