Molecule SMILES: Cc1cc(c(o1)C#N)N
Rotational constants A, B, C (GHz): 2.8554, 1.32041, 0.90873
Dipole moment mu (Debye): 5.6752
Isotropic polarizability alpha (Bohr^3): 79.57
HOMO energy (Hartree): -0.2126
LUMO energy (Hartree): -0.0235
HOMO-LUMO gap (Hartree): 0.1891
Electronic spatial extent r2 (Bohr^2): 1223.5321
Zero-point vibrational energy (Hartree): 0.113153
Internal energy at 0 K (Hartree): -416.861294
Internal energy at 298.15 K (Hartree): -416.852795
Enthalpy at 298.15 K (Hartree): -416.851851
Free energy at 298.15 K (Hartree): -416.89447
Heat capacity at 298.15 K (cal/mol K): 31.104
Atomization energy at 0 K (kcal/mol): -1598.091603007
Atomization energy at 298.15 K (kcal/mol): -1606.0904602301
Atomization enthalpy at 298.15 K (kcal/mol): -1614.3873842281
Atomization free energy at 298.15 K (kcal/mol): -1495.78065312