Molecule SMILES: CN=c1cccc(o1)N
Rotational constants A, B, C (GHz): 2.69435, 1.47817, 0.96089
Dipole moment mu (Debye): 4.2068
Isotropic polarizability alpha (Bohr^3): 85.93
HOMO energy (Hartree): -0.1839
LUMO energy (Hartree): -0.0221
HOMO-LUMO gap (Hartree): 0.1618
Electronic spatial extent r2 (Bohr^2): 1196.4412
Zero-point vibrational energy (Hartree): 0.136306
Internal energy at 0 K (Hartree): -418.045024
Internal energy at 298.15 K (Hartree): -418.036438
Enthalpy at 298.15 K (Hartree): -418.035494
Free energy at 298.15 K (Hartree): -418.078259
Heat capacity at 298.15 K (cal/mol K): 32.23
Atomization energy at 0 K (kcal/mol): -1713.041211663
Atomization energy at 298.15 K (kcal/mol): -1722.762581091
Atomization enthalpy at 298.15 K (kcal/mol): -1732.245497099
Atomization free energy at 298.15 K (kcal/mol): -1597.396323035