Molecule SMILES: c1nc2n(n1)C=CC2
Rotational constants A, B, C (GHz): 5.30559, 2.29776, 1.61939
Dipole moment mu (Debye): 3.2853
Isotropic polarizability alpha (Bohr^3): 64.51
HOMO energy (Hartree): -0.2371
LUMO energy (Hartree): -0.0284
HOMO-LUMO gap (Hartree): 0.2087
Electronic spatial extent r2 (Bohr^2): 729.7763
Zero-point vibrational energy (Hartree): 0.099499
Internal energy at 0 K (Hartree): -357.672327
Internal energy at 298.15 K (Hartree): -357.666914
Enthalpy at 298.15 K (Hartree): -357.66597
Free energy at 298.15 K (Hartree): -357.701719
Heat capacity at 298.15 K (cal/mol K): 21.142
Atomization energy at 0 K (kcal/mol): -1371.432842171
Atomization energy at 298.15 K (kcal/mol): -1379.590459171
Atomization enthalpy at 298.15 K (kcal/mol): -1386.702018668
Atomization free energy at 298.15 K (kcal/mol): -1282.5079142721