Molecule SMILES: N=COC1=CN=NC=N1
Rotational constants A, B, C (GHz): 5.76417, 1.01008, 0.85947
Dipole moment mu (Debye): 2.8745
Isotropic polarizability alpha (Bohr^3): 70.85
HOMO energy (Hartree): -0.2513
LUMO energy (Hartree): -0.0782
HOMO-LUMO gap (Hartree): 0.1731
Electronic spatial extent r2 (Bohr^2): 1234.7259
Zero-point vibrational energy (Hartree): 0.090559
Internal energy at 0 K (Hartree): -448.932348
Internal energy at 298.15 K (Hartree): -448.925077
Enthalpy at 298.15 K (Hartree): -448.924133
Free energy at 298.15 K (Hartree): -448.965077
Heat capacity at 298.15 K (cal/mol K): 25.556
Atomization energy at 0 K (kcal/mol): -1345.470284805
Atomization energy at 298.15 K (kcal/mol): -1352.461362574
Atomization enthalpy at 298.15 K (kcal/mol): -1359.572294562
Atomization free energy at 298.15 K (kcal/mol): -1255.6335863291