Molecule SMILES: c1c-2ncnc2nco1
Rotational constants A, B, C (GHz): 4.13111, 1.77972, 1.24386
Dipole moment mu (Debye): 3.8618
Isotropic polarizability alpha (Bohr^3): 69.28
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0831
HOMO-LUMO gap (Hartree): 0.1803
Electronic spatial extent r2 (Bohr^2): 885.1496
Zero-point vibrational energy (Hartree): 0.082007
Internal energy at 0 K (Hartree): -431.712072
Internal energy at 298.15 K (Hartree): -431.706495
Enthalpy at 298.15 K (Hartree): -431.70555
Free energy at 298.15 K (Hartree): -431.74205
Heat capacity at 298.15 K (cal/mol K): 21.74
Atomization energy at 0 K (kcal/mol): -1356.191903579
Atomization energy at 298.15 K (kcal/mol): -1363.358056359
Atomization enthalpy at 298.15 K (kcal/mol): -1369.875364833
Atomization free energy at 298.15 K (kcal/mol): -1271.622515649