Molecule SMILES: c1ncn2c(n1)ncn2
Rotational constants A, B, C (GHz): 4.26321, 1.85089, 1.29058
Dipole moment mu (Debye): 2.0187
Isotropic polarizability alpha (Bohr^3): 67.84
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.0787
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 860.4168
Zero-point vibrational energy (Hartree): 0.082975
Internal energy at 0 K (Hartree): -427.901859
Internal energy at 298.15 K (Hartree): -427.896421
Enthalpy at 298.15 K (Hartree): -427.895477
Free energy at 298.15 K (Hartree): -427.931721
Heat capacity at 298.15 K (cal/mol K): 21.044
Atomization energy at 0 K (kcal/mol): -1314.409844323
Atomization energy at 298.15 K (kcal/mol): -1321.662593345
Atomization enthalpy at 298.15 K (kcal/mol): -1328.180529328
Atomization free energy at 298.15 K (kcal/mol): -1229.407475183