Molecule SMILES: OC1=NC=CC(=N)N1
Rotational constants A, B, C (GHz): 3.92046, 2.01168, 1.32949
Dipole moment mu (Debye): 1.7429
Isotropic polarizability alpha (Bohr^3): 64.83
HOMO energy (Hartree): -0.2128
LUMO energy (Hartree): -0.0263
HOMO-LUMO gap (Hartree): 0.1865
Electronic spatial extent r2 (Bohr^2): 846.3707
Zero-point vibrational energy (Hartree): 0.099205
Internal energy at 0 K (Hartree): -394.841304
Internal energy at 298.15 K (Hartree): -394.83508
Enthalpy at 298.15 K (Hartree): -394.834136
Free energy at 298.15 K (Hartree): -394.8716
Heat capacity at 298.15 K (cal/mol K): 24.226
Atomization energy at 0 K (kcal/mol): -1340.791577701
Atomization energy at 298.15 K (kcal/mol): -1348.4396573931
Atomization enthalpy at 298.15 K (kcal/mol): -1355.55121689
Atomization free energy at 298.15 K (kcal/mol): -1252.177894266