Molecule SMILES: CC1=NC=NC(=N)C=C1
Rotational constants A, B, C (GHz): 3.25831, 1.38514, 1.07822
Dipole moment mu (Debye): 3.2836
Isotropic polarizability alpha (Bohr^3): 82.72
HOMO energy (Hartree): -0.2449
LUMO energy (Hartree): -0.0778
HOMO-LUMO gap (Hartree): 0.1671
Electronic spatial extent r2 (Bohr^2): 1117.6605
Zero-point vibrational energy (Hartree): 0.12554
Internal energy at 0 K (Hartree): -396.951377
Internal energy at 298.15 K (Hartree): -396.943513
Enthalpy at 298.15 K (Hartree): -396.942568
Free energy at 298.15 K (Hartree): -396.983945
Heat capacity at 298.15 K (cal/mol K): 29.391
Atomization energy at 0 K (kcal/mol): -1642.348557759
Atomization energy at 298.15 K (kcal/mol): -1651.634435941
Atomization enthalpy at 298.15 K (kcal/mol): -1660.523728435
Atomization free energy at 298.15 K (kcal/mol): -1532.918518267