Molecule SMILES: N=C1C=NON=NC1=O
Rotational constants A, B, C (GHz): 2.0596, 1.12989, 1.08138
Dipole moment mu (Debye): 4.3959
Isotropic polarizability alpha (Bohr^3): 57.39
HOMO energy (Hartree): -0.2803
LUMO energy (Hartree): -0.1236
HOMO-LUMO gap (Hartree): 0.1567
Electronic spatial extent r2 (Bohr^2): 1175.9279
Zero-point vibrational energy (Hartree): 0.061433
Internal energy at 0 K (Hartree): -484.878482
Internal energy at 298.15 K (Hartree): -484.868947
Enthalpy at 298.15 K (Hartree): -484.868003
Free energy at 298.15 K (Hartree): -484.917747
Heat capacity at 298.15 K (cal/mol K): 28.788
Atomization energy at 0 K (kcal/mol): -1175.335652162
Atomization energy at 298.15 K (kcal/mol): -1179.128316558
Atomization enthalpy at 298.15 K (kcal/mol): -1185.053256536
Atomization free energy at 298.15 K (kcal/mol): -1102.71529061