Molecule SMILES: c1cn2c(n1)[nH]cn2
Rotational constants A, B, C (GHz): 5.54234, 2.38776, 1.6688
Dipole moment mu (Debye): 2.9309
Isotropic polarizability alpha (Bohr^3): 60.57
HOMO energy (Hartree): -0.213
LUMO energy (Hartree): 0.0031
HOMO-LUMO gap (Hartree): 0.216
Electronic spatial extent r2 (Bohr^2): 694.9952
Zero-point vibrational energy (Hartree): 0.088427
Internal energy at 0 K (Hartree): -373.726007
Internal energy at 298.15 K (Hartree): -373.720669
Enthalpy at 298.15 K (Hartree): -373.719725
Free energy at 298.15 K (Hartree): -373.755213
Heat capacity at 298.15 K (cal/mol K): 20.968
Atomization energy at 0 K (kcal/mol): -1256.513353947
Atomization energy at 298.15 K (kcal/mol): -1263.828853869
Atomization enthalpy at 298.15 K (kcal/mol): -1270.347417361
Atomization free energy at 298.15 K (kcal/mol): -1173.849083341