Molecule SMILES: c1ncnc(n1)CO
Rotational constants A, B, C (GHz): 5.53177, 1.59486, 1.24752
Dipole moment mu (Debye): 1.9165
Isotropic polarizability alpha (Bohr^3): 60.55
HOMO energy (Hartree): -0.2658
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2167
Electronic spatial extent r2 (Bohr^2): 898.5104
Zero-point vibrational energy (Hartree): 0.09733
Internal energy at 0 K (Hartree): -394.817185
Internal energy at 298.15 K (Hartree): -394.81031
Enthalpy at 298.15 K (Hartree): -394.809366
Free energy at 298.15 K (Hartree): -394.848992
Heat capacity at 298.15 K (cal/mol K): 23.938
Atomization energy at 0 K (kcal/mol): -1325.65668813
Atomization energy at 298.15 K (kcal/mol): -1332.8962594631
Atomization enthalpy at 298.15 K (kcal/mol): -1340.00781896
Atomization free energy at 298.15 K (kcal/mol): -1237.991170794