Molecule SMILES: OC1=CC(=N)NC=N1
Rotational constants A, B, C (GHz): 4.13508, 1.89486, 1.29942
Dipole moment mu (Debye): 4.2799
Isotropic polarizability alpha (Bohr^3): 65.51
HOMO energy (Hartree): -0.2073
LUMO energy (Hartree): -0.0318
HOMO-LUMO gap (Hartree): 0.1755
Electronic spatial extent r2 (Bohr^2): 860.9725
Zero-point vibrational energy (Hartree): 0.098778
Internal energy at 0 K (Hartree): -394.831595
Internal energy at 298.15 K (Hartree): -394.825285
Enthalpy at 298.15 K (Hartree): -394.824341
Free energy at 298.15 K (Hartree): -394.861942
Heat capacity at 298.15 K (cal/mol K): 24.584
Atomization energy at 0 K (kcal/mol): -1334.69909282
Atomization energy at 298.15 K (kcal/mol): -1342.293206738
Atomization enthalpy at 298.15 K (kcal/mol): -1349.404766235
Atomization free energy at 298.15 K (kcal/mol): -1246.1174123441