Molecule SMILES: NC1=NC(C=O)C(=O)N1
Rotational constants A, B, C (GHz): 2.9899, 1.29831, 0.95664
Dipole moment mu (Debye): 6.5064
Isotropic polarizability alpha (Bohr^3): 65.6
HOMO energy (Hartree): -0.2432
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.2084
Electronic spatial extent r2 (Bohr^2): 1151.8463
Zero-point vibrational energy (Hartree): 0.100995
Internal energy at 0 K (Hartree): -470.063416
Internal energy at 298.15 K (Hartree): -470.055144
Enthalpy at 298.15 K (Hartree): -470.054199
Free energy at 298.15 K (Hartree): -470.097152
Heat capacity at 298.15 K (cal/mol K): 29.708
Atomization energy at 0 K (kcal/mol): -1439.6449529981
Atomization energy at 298.15 K (kcal/mol): -1446.896447002
Atomization enthalpy at 298.15 K (kcal/mol): -1454.599747486
Atomization free energy at 298.15 K (kcal/mol): -1343.806758446