Molecule SMILES: c1nc(c2n1C=CC2)N
Rotational constants A, B, C (GHz): 3.44191, 1.62068, 1.11114
Dipole moment mu (Debye): 2.9532
Isotropic polarizability alpha (Bohr^3): 79.38
HOMO energy (Hartree): -0.1801
LUMO energy (Hartree): -0.008
HOMO-LUMO gap (Hartree): 0.1721
Electronic spatial extent r2 (Bohr^2): 1037.1358
Zero-point vibrational energy (Hartree): 0.127989
Internal energy at 0 K (Hartree): -396.97032
Internal energy at 298.15 K (Hartree): -396.963229
Enthalpy at 298.15 K (Hartree): -396.962285
Free energy at 298.15 K (Hartree): -397.001626
Heat capacity at 298.15 K (cal/mol K): 28.019
Atomization energy at 0 K (kcal/mol): -1654.2354607461
Atomization energy at 298.15 K (kcal/mol): -1664.0064033851
Atomization enthalpy at 298.15 K (kcal/mol): -1672.896323388
Atomization free energy at 298.15 K (kcal/mol): -1544.013504896