Molecule SMILES: N=C1OC=NC=NC1=O
Rotational constants A, B, C (GHz): 2.49783, 1.93514, 1.33883
Dipole moment mu (Debye): 4.4911
Isotropic polarizability alpha (Bohr^3): 64.04
HOMO energy (Hartree): -0.273
LUMO energy (Hartree): -0.0884
HOMO-LUMO gap (Hartree): 0.1847
Electronic spatial extent r2 (Bohr^2): 908.0393
Zero-point vibrational energy (Hartree): 0.078276
Internal energy at 0 K (Hartree): -468.821933
Internal energy at 298.15 K (Hartree): -468.814797
Enthalpy at 298.15 K (Hartree): -468.813853
Free energy at 298.15 K (Hartree): -468.85403
Heat capacity at 298.15 K (cal/mol K): 25.516
Atomization energy at 0 K (kcal/mol): -1288.454817065
Atomization energy at 298.15 K (kcal/mol): -1294.642055805
Atomization enthalpy at 298.15 K (kcal/mol): -1301.159991788
Atomization free energy at 298.15 K (kcal/mol): -1204.959097034