Molecule SMILES: N=C1NN=C(C=O)C=C1
Rotational constants A, B, C (GHz): 5.13587, 1.05416, 0.87463
Dipole moment mu (Debye): 1.5625
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2311
LUMO energy (Hartree): -0.0876
HOMO-LUMO gap (Hartree): 0.1435
Electronic spatial extent r2 (Bohr^2): 1226.4191
Zero-point vibrational energy (Hartree): 0.102581
Internal energy at 0 K (Hartree): -432.883687
Internal energy at 298.15 K (Hartree): -432.87633
Enthalpy at 298.15 K (Hartree): -432.875386
Free energy at 298.15 K (Hartree): -432.915838
Heat capacity at 298.15 K (cal/mol K): 27.387
Atomization energy at 0 K (kcal/mol): -1463.5392407
Atomization energy at 298.15 K (kcal/mol): -1471.365532948
Atomization enthalpy at 298.15 K (kcal/mol): -1479.069460941
Atomization free energy at 298.15 K (kcal/mol): -1366.962468055