Molecule SMILES: Cc1cc(c(o1)N)C#N
Rotational constants A, B, C (GHz): 3.23073, 1.22693, 0.8949
Dipole moment mu (Debye): 4.8051
Isotropic polarizability alpha (Bohr^3): 77.81
HOMO energy (Hartree): -0.2042
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2041
Electronic spatial extent r2 (Bohr^2): 1237.0875
Zero-point vibrational energy (Hartree): 0.113126
Internal energy at 0 K (Hartree): -416.867904
Internal energy at 298.15 K (Hartree): -416.859389
Enthalpy at 298.15 K (Hartree): -416.858444
Free energy at 298.15 K (Hartree): -416.900993
Heat capacity at 298.15 K (cal/mol K): 31.183
Atomization energy at 0 K (kcal/mol): -1602.2394374971
Atomization energy at 298.15 K (kcal/mol): -1610.2282545761
Atomization enthalpy at 298.15 K (kcal/mol): -1618.5245510651
Atomization free energy at 298.15 K (kcal/mol): -1499.8738943271