Molecule SMILES: N=C1NC=NC=C1C#N
Rotational constants A, B, C (GHz): 3.05795, 1.53558, 1.02225
Dipole moment mu (Debye): 7.0078
Isotropic polarizability alpha (Bohr^3): 76.35
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): -0.0799
HOMO-LUMO gap (Hartree): 0.1619
Electronic spatial extent r2 (Bohr^2): 1056.8908
Zero-point vibrational energy (Hartree): 0.092653
Internal energy at 0 K (Hartree): -411.841117
Internal energy at 298.15 K (Hartree): -411.834046
Enthalpy at 298.15 K (Hartree): -411.833102
Free energy at 298.15 K (Hartree): -411.872858
Heat capacity at 298.15 K (cal/mol K): 26.353
Atomization energy at 0 K (kcal/mol): -1424.897863989
Atomization energy at 298.15 K (kcal/mol): -1432.015071067
Atomization enthalpy at 298.15 K (kcal/mol): -1439.126003055
Atomization free energy at 298.15 K (kcal/mol): -1334.697210293