Molecule SMILES: N=C1C=NN(C=O)C=N1
Rotational constants A, B, C (GHz): 5.34602, 1.11719, 0.92408
Dipole moment mu (Debye): 2.9085
Isotropic polarizability alpha (Bohr^3): 75.55
HOMO energy (Hartree): -0.2596
LUMO energy (Hartree): -0.0765
HOMO-LUMO gap (Hartree): 0.1831
Electronic spatial extent r2 (Bohr^2): 1154.9374
Zero-point vibrational energy (Hartree): 0.091068
Internal energy at 0 K (Hartree): -448.942834
Internal energy at 298.15 K (Hartree): -448.935737
Enthalpy at 298.15 K (Hartree): -448.934793
Free energy at 298.15 K (Hartree): -448.974936
Heat capacity at 298.15 K (cal/mol K): 25.812
Atomization energy at 0 K (kcal/mol): -1352.050344179
Atomization energy at 298.15 K (kcal/mol): -1359.150608514
Atomization enthalpy at 298.15 K (kcal/mol): -1366.261540502
Atomization free energy at 298.15 K (kcal/mol): -1261.82019756