Molecule SMILES: CNc1nc(no1)C#C
Rotational constants A, B, C (GHz): 7.06411, 0.91094, 0.81199
Dipole moment mu (Debye): 3.3947
Isotropic polarizability alpha (Bohr^3): 74.71
HOMO energy (Hartree): -0.2354
LUMO energy (Hartree): -0.0279
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1347.4467
Zero-point vibrational energy (Hartree): 0.100382
Internal energy at 0 K (Hartree): -432.835122
Internal energy at 298.15 K (Hartree): -432.82663
Enthalpy at 298.15 K (Hartree): -432.825686
Free energy at 298.15 K (Hartree): -432.868668
Heat capacity at 298.15 K (cal/mol K): 29.982
Atomization energy at 0 K (kcal/mol): -1433.064266115
Atomization energy at 298.15 K (kcal/mol): -1440.178335648
Atomization enthalpy at 298.15 K (kcal/mol): -1447.882263641
Atomization free energy at 298.15 K (kcal/mol): -1337.362868525