Molecule SMILES: CN1N=COC(=N)C1=N
Rotational constants A, B, C (GHz): 2.57577, 1.87452, 1.09233
Dipole moment mu (Debye): 2.476
Isotropic polarizability alpha (Bohr^3): 73.37
HOMO energy (Hartree): -0.2233
LUMO energy (Hartree): -0.0431
HOMO-LUMO gap (Hartree): 0.1802
Electronic spatial extent r2 (Bohr^2): 1038.7872
Zero-point vibrational energy (Hartree): 0.113922
Internal energy at 0 K (Hartree): -450.126374
Internal energy at 298.15 K (Hartree): -450.118386
Enthalpy at 298.15 K (Hartree): -450.117441
Free energy at 298.15 K (Hartree): -450.15938
Heat capacity at 298.15 K (cal/mol K): 29.021
Atomization energy at 0 K (kcal/mol): -1466.880726125
Atomization energy at 298.15 K (kcal/mol): -1475.198985429
Atomization enthalpy at 298.15 K (kcal/mol): -1483.495281918
Atomization free energy at 298.15 K (kcal/mol): -1363.84688587