Molecule SMILES: c1c2c([nH]cn2)ncn1
Rotational constants A, B, C (GHz): 4.14487, 1.75629, 1.23359
Dipole moment mu (Debye): 3.6134
Isotropic polarizability alpha (Bohr^3): 71.3
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0459
HOMO-LUMO gap (Hartree): 0.2045
Electronic spatial extent r2 (Bohr^2): 904.7575
Zero-point vibrational energy (Hartree): 0.095174
Internal energy at 0 K (Hartree): -411.875924
Internal energy at 298.15 K (Hartree): -411.870244
Enthalpy at 298.15 K (Hartree): -411.8693
Free energy at 298.15 K (Hartree): -411.905892
Heat capacity at 298.15 K (cal/mol K): 22.603
Atomization energy at 0 K (kcal/mol): -1446.739569752
Atomization energy at 298.15 K (kcal/mol): -1454.729641849
Atomization enthalpy at 298.15 K (kcal/mol): -1461.840573837
Atomization free energy at 298.15 K (kcal/mol): -1355.426342599