Molecule SMILES: Cc1ccc(cn1)N
Rotational constants A, B, C (GHz): 5.63823, 1.49982, 1.19478
Dipole moment mu (Debye): 2.7228
Isotropic polarizability alpha (Bohr^3): 76.66
HOMO energy (Hartree): -0.2052
LUMO energy (Hartree): -0.0122
HOMO-LUMO gap (Hartree): 0.193
Electronic spatial extent r2 (Bohr^2): 991.7154
Zero-point vibrational energy (Hartree): 0.132453
Internal energy at 0 K (Hartree): -342.852486
Internal energy at 298.15 K (Hartree): -342.84499
Enthalpy at 298.15 K (Hartree): -342.844045
Free energy at 298.15 K (Hartree): -342.884484
Heat capacity at 298.15 K (cal/mol K): 28.187
Atomization energy at 0 K (kcal/mol): -1632.745787532
Atomization energy at 298.15 K (kcal/mol): -1642.262589026
Atomization enthalpy at 298.15 K (kcal/mol): -1651.152509029
Atomization free energy at 298.15 K (kcal/mol): -1525.707812348