Molecule SMILES: c1c2c(cn[nH]2)ncn1
Rotational constants A, B, C (GHz): 4.19434, 1.70092, 1.21017
Dipole moment mu (Debye): 2.6422
Isotropic polarizability alpha (Bohr^3): 71.78
HOMO energy (Hartree): -0.2547
LUMO energy (Hartree): -0.0635
HOMO-LUMO gap (Hartree): 0.1912
Electronic spatial extent r2 (Bohr^2): 917.0892
Zero-point vibrational energy (Hartree): 0.094735
Internal energy at 0 K (Hartree): -411.844557
Internal energy at 298.15 K (Hartree): -411.838753
Enthalpy at 298.15 K (Hartree): -411.837808
Free energy at 298.15 K (Hartree): -411.874648
Heat capacity at 298.15 K (cal/mol K): 22.936
Atomization energy at 0 K (kcal/mol): -1427.056494949
Atomization energy at 298.15 K (kcal/mol): -1434.96875593
Atomization enthalpy at 298.15 K (kcal/mol): -1442.079060409
Atomization free energy at 298.15 K (kcal/mol): -1335.820451403