Molecule SMILES: CC1=NC=CC=NC1=N
Rotational constants A, B, C (GHz): 2.50598, 1.78609, 1.24766
Dipole moment mu (Debye): 2.0952
Isotropic polarizability alpha (Bohr^3): 82.75
HOMO energy (Hartree): -0.2389
LUMO energy (Hartree): -0.0699
HOMO-LUMO gap (Hartree): 0.169
Electronic spatial extent r2 (Bohr^2): 1020.8957
Zero-point vibrational energy (Hartree): 0.125482
Internal energy at 0 K (Hartree): -396.952044
Internal energy at 298.15 K (Hartree): -396.94421
Enthalpy at 298.15 K (Hartree): -396.943266
Free energy at 298.15 K (Hartree): -396.984372
Heat capacity at 298.15 K (cal/mol K): 29.348
Atomization energy at 0 K (kcal/mol): -1642.767106262
Atomization energy at 298.15 K (kcal/mol): -1652.0718097141
Atomization enthalpy at 298.15 K (kcal/mol): -1660.961729717
Atomization free energy at 298.15 K (kcal/mol): -1533.18646461