Molecule SMILES: OC1=CNC(OC=N)=N1
Rotational constants A, B, C (GHz): 4.73277, 0.95098, 0.79187
Dipole moment mu (Debye): 0.6766
Isotropic polarizability alpha (Bohr^3): 68.3
HOMO energy (Hartree): -0.1991
LUMO energy (Hartree): 0.0013
HOMO-LUMO gap (Hartree): 0.2003
Electronic spatial extent r2 (Bohr^2): 1338.5551
Zero-point vibrational energy (Hartree): 0.101668
Internal energy at 0 K (Hartree): -470.037141
Internal energy at 298.15 K (Hartree): -470.028958
Enthalpy at 298.15 K (Hartree): -470.028014
Free energy at 298.15 K (Hartree): -470.070844
Heat capacity at 298.15 K (cal/mol K): 29.421
Atomization energy at 0 K (kcal/mol): -1423.1571540231
Atomization energy at 298.15 K (kcal/mol): -1430.464496328
Atomization enthalpy at 298.15 K (kcal/mol): -1438.168424321
Atomization free energy at 298.15 K (kcal/mol): -1327.298251674