Molecule SMILES: CC1=NC=CN=CC1=N
Rotational constants A, B, C (GHz): 2.59127, 1.72943, 1.15219
Dipole moment mu (Debye): 0.6717
Isotropic polarizability alpha (Bohr^3): 85.23
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0689
HOMO-LUMO gap (Hartree): 0.1649
Electronic spatial extent r2 (Bohr^2): 1053.61
Zero-point vibrational energy (Hartree): 0.125158
Internal energy at 0 K (Hartree): -396.939205
Internal energy at 298.15 K (Hartree): -396.931298
Enthalpy at 298.15 K (Hartree): -396.930354
Free energy at 298.15 K (Hartree): -396.971853
Heat capacity at 298.15 K (cal/mol K): 29.463
Atomization energy at 0 K (kcal/mol): -1634.710518211
Atomization energy at 298.15 K (kcal/mol): -1643.9694135061
Atomization enthalpy at 298.15 K (kcal/mol): -1652.859333509
Atomization free energy at 298.15 K (kcal/mol): -1525.330679439