Molecule SMILES: CC1=CC(=N)N=CN=C1
Rotational constants A, B, C (GHz): 2.53508, 1.64922, 1.08543
Dipole moment mu (Debye): 3.1775
Isotropic polarizability alpha (Bohr^3): 82.14
HOMO energy (Hartree): -0.2451
LUMO energy (Hartree): -0.0818
HOMO-LUMO gap (Hartree): 0.1633
Electronic spatial extent r2 (Bohr^2): 1099.8913
Zero-point vibrational energy (Hartree): 0.125628
Internal energy at 0 K (Hartree): -396.946671
Internal energy at 298.15 K (Hartree): -396.938796
Enthalpy at 298.15 K (Hartree): -396.937851
Free energy at 298.15 K (Hartree): -396.979167
Heat capacity at 298.15 K (cal/mol K): 29.361
Atomization energy at 0 K (kcal/mol): -1639.395500405
Atomization energy at 298.15 K (kcal/mol): -1648.6744759881
Atomization enthalpy at 298.15 K (kcal/mol): -1657.563768482
Atomization free energy at 298.15 K (kcal/mol): -1529.9202802651