Molecule SMILES: NC1(C#N)C2NC1C=C2
Rotational constants A, B, C (GHz): 2.65439, 1.87711, 1.38499
Dipole moment mu (Debye): 3.7327
Isotropic polarizability alpha (Bohr^3): 73.62
HOMO energy (Hartree): -0.2361
LUMO energy (Hartree): -0.0174
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 935.0049
Zero-point vibrational energy (Hartree): 0.126481
Internal energy at 0 K (Hartree): -396.880697
Internal energy at 298.15 K (Hartree): -396.873413
Enthalpy at 298.15 K (Hartree): -396.872469
Free energy at 298.15 K (Hartree): -396.911995
Heat capacity at 298.15 K (cal/mol K): 29.411
Atomization energy at 0 K (kcal/mol): -1597.996221639
Atomization energy at 298.15 K (kcal/mol): -1607.646055041
Atomization enthalpy at 298.15 K (kcal/mol): -1616.535975044
Atomization free energy at 298.15 K (kcal/mol): -1487.769245717