Molecule SMILES: N=C1NC(=NC=C1)C#N
Rotational constants A, B, C (GHz): 3.4819, 1.3077, 0.95066
Dipole moment mu (Debye): 3.4517
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0891
HOMO-LUMO gap (Hartree): 0.151
Electronic spatial extent r2 (Bohr^2): 1128.3191
Zero-point vibrational energy (Hartree): 0.092436
Internal energy at 0 K (Hartree): -411.838099
Internal energy at 298.15 K (Hartree): -411.831026
Enthalpy at 298.15 K (Hartree): -411.830082
Free energy at 298.15 K (Hartree): -411.869874
Heat capacity at 298.15 K (cal/mol K): 26.422
Atomization energy at 0 K (kcal/mol): -1423.004041827
Atomization energy at 298.15 K (kcal/mol): -1430.119993887
Atomization enthalpy at 298.15 K (kcal/mol): -1437.230925875
Atomization free energy at 298.15 K (kcal/mol): -1332.824723437