Molecule SMILES: CC1=NC(=N)OC=C1N
Rotational constants A, B, C (GHz): 3.06628, 1.44203, 0.98867
Dipole moment mu (Debye): 5.8639
Isotropic polarizability alpha (Bohr^3): 78.57
HOMO energy (Hartree): -0.2062
LUMO energy (Hartree): -0.0543
HOMO-LUMO gap (Hartree): 0.1519
Electronic spatial extent r2 (Bohr^2): 1148.8266
Zero-point vibrational energy (Hartree): 0.124689
Internal energy at 0 K (Hartree): -434.092839
Internal energy at 298.15 K (Hartree): -434.084499
Enthalpy at 298.15 K (Hartree): -434.083554
Free energy at 298.15 K (Hartree): -434.125847
Heat capacity at 298.15 K (cal/mol K): 31.414
Atomization energy at 0 K (kcal/mol): -1594.441383154
Atomization energy at 298.15 K (kcal/mol): -1603.427939543
Atomization enthalpy at 298.15 K (kcal/mol): -1612.317232037
Atomization free energy at 298.15 K (kcal/mol): -1485.03142395