Molecule SMILES: CN=C1OC=NC(N)=C1
Rotational constants A, B, C (GHz): 4.11724, 1.15292, 0.90618
Dipole moment mu (Debye): 2.66
Isotropic polarizability alpha (Bohr^3): 81.13
HOMO energy (Hartree): -0.1997
LUMO energy (Hartree): -0.0326
HOMO-LUMO gap (Hartree): 0.1672
Electronic spatial extent r2 (Bohr^2): 1245.751
Zero-point vibrational energy (Hartree): 0.124984
Internal energy at 0 K (Hartree): -434.105801
Internal energy at 298.15 K (Hartree): -434.097298
Enthalpy at 298.15 K (Hartree): -434.096353
Free energy at 298.15 K (Hartree): -434.139317
Heat capacity at 298.15 K (cal/mol K): 31.153
Atomization energy at 0 K (kcal/mol): -1602.575154812
Atomization energy at 298.15 K (kcal/mol): -1611.459427234
Atomization enthalpy at 298.15 K (kcal/mol): -1620.348719728
Atomization free energy at 298.15 K (kcal/mol): -1493.48397018