Molecule SMILES: c1c2c([nH]nn2)ncn1
Rotational constants A, B, C (GHz): 4.23474, 1.75037, 1.23847
Dipole moment mu (Debye): 1.8741
Isotropic polarizability alpha (Bohr^3): 67.3
HOMO energy (Hartree): -0.2691
LUMO energy (Hartree): -0.077
HOMO-LUMO gap (Hartree): 0.1921
Electronic spatial extent r2 (Bohr^2): 885.3946
Zero-point vibrational energy (Hartree): 0.08269
Internal energy at 0 K (Hartree): -427.883929
Internal energy at 298.15 K (Hartree): -427.878344
Enthalpy at 298.15 K (Hartree): -427.8774
Free energy at 298.15 K (Hartree): -427.913876
Heat capacity at 298.15 K (cal/mol K): 21.817
Atomization energy at 0 K (kcal/mol): -1303.158607953
Atomization energy at 298.15 K (kcal/mol): -1310.319113152
Atomization enthalpy at 298.15 K (kcal/mol): -1316.837049135
Atomization free energy at 298.15 K (kcal/mol): -1218.209577078