Molecule SMILES: CC1=CC(=N)C=NC=N1
Rotational constants A, B, C (GHz): 2.53611, 1.64087, 1.06307
Dipole moment mu (Debye): 1.0833
Isotropic polarizability alpha (Bohr^3): 85.13
HOMO energy (Hartree): -0.2401
LUMO energy (Hartree): -0.0785
HOMO-LUMO gap (Hartree): 0.1616
Electronic spatial extent r2 (Bohr^2): 1110.2828
Zero-point vibrational energy (Hartree): 0.125308
Internal energy at 0 K (Hartree): -396.941868
Internal energy at 298.15 K (Hartree): -396.933973
Enthalpy at 298.15 K (Hartree): -396.933029
Free energy at 298.15 K (Hartree): -396.974395
Heat capacity at 298.15 K (cal/mol K): 29.492
Atomization energy at 0 K (kcal/mol): -1636.381574678
Atomization energy at 298.15 K (kcal/mol): -1645.648000081
Atomization enthalpy at 298.15 K (kcal/mol): -1654.537920084
Atomization free energy at 298.15 K (kcal/mol): -1526.9258073171