Molecule SMILES: c1c(ncnc1N)C=O
Rotational constants A, B, C (GHz): 4.08916, 1.15372, 0.90007
Dipole moment mu (Debye): 5.881
Isotropic polarizability alpha (Bohr^3): 74.39
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): -0.0766
HOMO-LUMO gap (Hartree): 0.1745
Electronic spatial extent r2 (Bohr^2): 1194.5361
Zero-point vibrational energy (Hartree): 0.102602
Internal energy at 0 K (Hartree): -432.936109
Internal energy at 298.15 K (Hartree): -432.928476
Enthalpy at 298.15 K (Hartree): -432.927532
Free energy at 298.15 K (Hartree): -432.968439
Heat capacity at 298.15 K (cal/mol K): 28.103
Atomization energy at 0 K (kcal/mol): -1496.434517498
Atomization energy at 298.15 K (kcal/mol): -1504.087617262
Atomization enthalpy at 298.15 K (kcal/mol): -1511.791545255
Atomization free energy at 298.15 K (kcal/mol): -1399.970068964