Molecule SMILES: CN=c1cconc1N
Rotational constants A, B, C (GHz): 2.69755, 1.54407, 0.9886
Dipole moment mu (Debye): 1.8367
Isotropic polarizability alpha (Bohr^3): 79.55
HOMO energy (Hartree): -0.216
LUMO energy (Hartree): -0.039
HOMO-LUMO gap (Hartree): 0.1769
Electronic spatial extent r2 (Bohr^2): 1146.4583
Zero-point vibrational energy (Hartree): 0.124578
Internal energy at 0 K (Hartree): -434.050567
Internal energy at 298.15 K (Hartree): -434.042191
Enthalpy at 298.15 K (Hartree): -434.041247
Free energy at 298.15 K (Hartree): -434.083583
Heat capacity at 298.15 K (cal/mol K): 31.224
Atomization energy at 0 K (kcal/mol): -1567.915322706
Atomization energy at 298.15 K (kcal/mol): -1576.879288771
Atomization enthalpy at 298.15 K (kcal/mol): -1585.769208774
Atomization free energy at 298.15 K (kcal/mol): -1458.510383574