Molecule SMILES: CN1C=CN=C1C1CN1
Rotational constants A, B, C (GHz): 3.04573, 1.37915, 1.02408
Dipole moment mu (Debye): 3.9664
Isotropic polarizability alpha (Bohr^3): 79.84
HOMO energy (Hartree): -0.2083
LUMO energy (Hartree): 0.0223
HOMO-LUMO gap (Hartree): 0.2306
Electronic spatial extent r2 (Bohr^2): 1169.7218
Zero-point vibrational energy (Hartree): 0.15022
Internal energy at 0 K (Hartree): -398.140275
Internal energy at 298.15 K (Hartree): -398.131946
Enthalpy at 298.15 K (Hartree): -398.131002
Free energy at 298.15 K (Hartree): -398.174309
Heat capacity at 298.15 K (cal/mol K): 30.156
Atomization energy at 0 K (kcal/mol): -1760.541132927
Atomization energy at 298.15 K (kcal/mol): -1771.3123249121
Atomization enthalpy at 298.15 K (kcal/mol): -1781.388236925
Atomization free energy at 298.15 K (kcal/mol): -1638.660059857