Molecule SMILES: CC1=CN=CC=NC1=N
Rotational constants A, B, C (GHz): 2.58234, 1.75373, 1.16212
Dipole moment mu (Debye): 1.7642
Isotropic polarizability alpha (Bohr^3): 83.97
HOMO energy (Hartree): -0.2357
LUMO energy (Hartree): -0.0871
HOMO-LUMO gap (Hartree): 0.1485
Electronic spatial extent r2 (Bohr^2): 1047.12
Zero-point vibrational energy (Hartree): 0.125461
Internal energy at 0 K (Hartree): -396.94101
Internal energy at 298.15 K (Hartree): -396.933188
Enthalpy at 298.15 K (Hartree): -396.932244
Free energy at 298.15 K (Hartree): -396.973416
Heat capacity at 298.15 K (cal/mol K): 29.302
Atomization energy at 0 K (kcal/mol): -1635.843171956
Atomization energy at 298.15 K (kcal/mol): -1645.155405516
Atomization enthalpy at 298.15 K (kcal/mol): -1654.045325519
Atomization free energy at 298.15 K (kcal/mol): -1526.311476006