Molecule SMILES: Cc1cccc(c1C)N
Rotational constants A, B, C (GHz): 2.23791, 1.75964, 0.99831
Dipole moment mu (Debye): 1.5425
Isotropic polarizability alpha (Bohr^3): 91.41
HOMO energy (Hartree): -0.1947
LUMO energy (Hartree): 0.0126
HOMO-LUMO gap (Hartree): 0.2073
Electronic spatial extent r2 (Bohr^2): 1203.1472
Zero-point vibrational energy (Hartree): 0.172278
Internal energy at 0 K (Hartree): -366.093244
Internal energy at 298.15 K (Hartree): -366.084344
Enthalpy at 298.15 K (Hartree): -366.0834
Free energy at 298.15 K (Hartree): -366.126175
Heat capacity at 298.15 K (cal/mol K): 34.839
Atomization energy at 0 K (kcal/mol): -2028.2370998361
Atomization energy at 298.15 K (kcal/mol): -2040.4283446881
Atomization enthalpy at 298.15 K (kcal/mol): -2051.690248711
Atomization free energy at 298.15 K (kcal/mol): -1892.9091364051