Molecule SMILES: c1nc2n(n1)CC=C2
Rotational constants A, B, C (GHz): 5.29981, 2.30318, 1.62181
Dipole moment mu (Debye): 3.6692
Isotropic polarizability alpha (Bohr^3): 64.88
HOMO energy (Hartree): -0.2367
LUMO energy (Hartree): -0.0402
HOMO-LUMO gap (Hartree): 0.1965
Electronic spatial extent r2 (Bohr^2): 728.479
Zero-point vibrational energy (Hartree): 0.099958
Internal energy at 0 K (Hartree): -357.674383
Internal energy at 298.15 K (Hartree): -357.668999
Enthalpy at 298.15 K (Hartree): -357.668055
Free energy at 298.15 K (Hartree): -357.703792
Heat capacity at 298.15 K (cal/mol K): 20.863
Atomization energy at 0 K (kcal/mol): -1372.723000675
Atomization energy at 298.15 K (kcal/mol): -1380.898815436
Atomization enthalpy at 298.15 K (kcal/mol): -1388.010374933
Atomization free energy at 298.15 K (kcal/mol): -1283.8087404291