Molecule SMILES: NC1=COC(=N)C(N)=N1
Rotational constants A, B, C (GHz): 3.14517, 1.47555, 1.0057
Dipole moment mu (Debye): 1.4607
Isotropic polarizability alpha (Bohr^3): 76.46
HOMO energy (Hartree): -0.1809
LUMO energy (Hartree): -0.0338
HOMO-LUMO gap (Hartree): 0.1471
Electronic spatial extent r2 (Bohr^2): 1108.6725
Zero-point vibrational energy (Hartree): 0.114201
Internal energy at 0 K (Hartree): -450.160388
Internal energy at 298.15 K (Hartree): -450.152164
Enthalpy at 298.15 K (Hartree): -450.15122
Free energy at 298.15 K (Hartree): -450.192857
Heat capacity at 298.15 K (cal/mol K): 31.561
Atomization energy at 0 K (kcal/mol): -1488.224817251
Atomization energy at 298.15 K (kcal/mol): -1496.394984431
Atomization enthalpy at 298.15 K (kcal/mol): -1504.691908429
Atomization free energy at 298.15 K (kcal/mol): -1384.854004663