Molecule SMILES: c1c2cncnc2n[nH]1
Rotational constants A, B, C (GHz): 4.16196, 1.72314, 1.21861
Dipole moment mu (Debye): 5.0641
Isotropic polarizability alpha (Bohr^3): 72.52
HOMO energy (Hartree): -0.245
LUMO energy (Hartree): -0.0645
HOMO-LUMO gap (Hartree): 0.1805
Electronic spatial extent r2 (Bohr^2): 913.236
Zero-point vibrational energy (Hartree): 0.095101
Internal energy at 0 K (Hartree): -411.840413
Internal energy at 298.15 K (Hartree): -411.834758
Enthalpy at 298.15 K (Hartree): -411.833814
Free energy at 298.15 K (Hartree): -411.870395
Heat capacity at 298.15 K (cal/mol K): 22.545
Atomization energy at 0 K (kcal/mol): -1424.456097653
Atomization energy at 298.15 K (kcal/mol): -1432.4618574751
Atomization enthalpy at 298.15 K (kcal/mol): -1439.572789463
Atomization free energy at 298.15 K (kcal/mol): -1333.151655626