Molecule SMILES: c1ncnc(n1)NC=O
Rotational constants A, B, C (GHz): 4.68759, 1.17751, 0.94111
Dipole moment mu (Debye): 3.0314
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0548
HOMO-LUMO gap (Hartree): 0.2075
Electronic spatial extent r2 (Bohr^2): 1136.6883
Zero-point vibrational energy (Hartree): 0.092278
Internal energy at 0 K (Hartree): -449.002805
Internal energy at 298.15 K (Hartree): -448.995721
Enthalpy at 298.15 K (Hartree): -448.994777
Free energy at 298.15 K (Hartree): -449.035209
Heat capacity at 298.15 K (cal/mol K): 24.983
Atomization energy at 0 K (kcal/mol): -1389.682686418
Atomization energy at 298.15 K (kcal/mol): -1396.79110837
Atomization enthalpy at 298.15 K (kcal/mol): -1403.902040358
Atomization free energy at 298.15 K (kcal/mol): -1299.642047517