Molecule SMILES: c1c(nc2n1nc[nH]2)N
Rotational constants A, B, C (GHz): 5.44417, 1.34202, 1.07803
Dipole moment mu (Debye): 2.4083
Isotropic polarizability alpha (Bohr^3): 71.29
HOMO energy (Hartree): -0.1803
LUMO energy (Hartree): 0.0127
HOMO-LUMO gap (Hartree): 0.1931
Electronic spatial extent r2 (Bohr^2): 1032.8177
Zero-point vibrational energy (Hartree): 0.105001
Internal energy at 0 K (Hartree): -429.070998
Internal energy at 298.15 K (Hartree): -429.064085
Enthalpy at 298.15 K (Hartree): -429.063141
Free energy at 298.15 K (Hartree): -429.101982
Heat capacity at 298.15 K (cal/mol K): 27.081
Atomization energy at 0 K (kcal/mol): -1420.20346916
Atomization energy at 298.15 K (kcal/mol): -1428.307747895
Atomization enthalpy at 298.15 K (kcal/mol): -1436.011675888
Atomization free energy at 298.15 K (kcal/mol): -1322.534203346