Molecule SMILES: C(=O)C(=O)N(C=N)C=N
Rotational constants A, B, C (GHz): 2.04729, 1.62542, 0.96537
Dipole moment mu (Debye): 2.561
Isotropic polarizability alpha (Bohr^3): 69.32
HOMO energy (Hartree): -0.26
LUMO energy (Hartree): -0.101
HOMO-LUMO gap (Hartree): 0.159
Electronic spatial extent r2 (Bohr^2): 1154.4175
Zero-point vibrational energy (Hartree): 0.099226
Internal energy at 0 K (Hartree): -470.016014
Internal energy at 298.15 K (Hartree): -470.006984
Enthalpy at 298.15 K (Hartree): -470.00604
Free energy at 298.15 K (Hartree): -470.050955
Heat capacity at 298.15 K (cal/mol K): 30.488
Atomization energy at 0 K (kcal/mol): -1409.89977138
Atomization energy at 298.15 K (kcal/mol): -1416.675613562
Atomization enthalpy at 298.15 K (kcal/mol): -1424.379541555
Atomization free energy at 298.15 K (kcal/mol): -1314.817725173