Molecule SMILES: N=C1C=CN(C=O)C=N1
Rotational constants A, B, C (GHz): 5.10738, 1.10296, 0.90707
Dipole moment mu (Debye): 3.2535
Isotropic polarizability alpha (Bohr^3): 79.28
HOMO energy (Hartree): -0.2391
LUMO energy (Hartree): -0.0648
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1185.7951
Zero-point vibrational energy (Hartree): 0.103399
Internal energy at 0 K (Hartree): -432.920704
Internal energy at 298.15 K (Hartree): -432.913542
Enthalpy at 298.15 K (Hartree): -432.912597
Free energy at 298.15 K (Hartree): -432.952675
Heat capacity at 298.15 K (cal/mol K): 26.636
Atomization energy at 0 K (kcal/mol): -1486.767741353
Atomization energy at 298.15 K (kcal/mol): -1494.716397856
Atomization enthalpy at 298.15 K (kcal/mol): -1502.41969834
Atomization free energy at 298.15 K (kcal/mol): -1390.078017088