Molecule SMILES: N=COC1=NC=NC=N1
Rotational constants A, B, C (GHz): 5.76718, 1.04258, 0.88296
Dipole moment mu (Debye): 2.7907
Isotropic polarizability alpha (Bohr^3): 69.54
HOMO energy (Hartree): -0.2801
LUMO energy (Hartree): -0.0638
HOMO-LUMO gap (Hartree): 0.2163
Electronic spatial extent r2 (Bohr^2): 1210.9906
Zero-point vibrational energy (Hartree): 0.091643
Internal energy at 0 K (Hartree): -448.975523
Internal energy at 298.15 K (Hartree): -448.968351
Enthalpy at 298.15 K (Hartree): -448.967407
Free energy at 298.15 K (Hartree): -449.008152
Heat capacity at 298.15 K (cal/mol K): 25.059
Atomization energy at 0 K (kcal/mol): -1372.56298588
Atomization energy at 298.15 K (kcal/mol): -1379.61618704
Atomization enthalpy at 298.15 K (kcal/mol): -1386.727119028
Atomization free energy at 298.15 K (kcal/mol): -1282.663536504