Molecule SMILES: Cc1ccc(o1)N
Rotational constants A, B, C (GHz): 6.30608, 2.17788, 1.63864
Dipole moment mu (Debye): 1.3555
Isotropic polarizability alpha (Bohr^3): 61.51
HOMO energy (Hartree): -0.1764
LUMO energy (Hartree): 0.0421
HOMO-LUMO gap (Hartree): 0.2186
Electronic spatial extent r2 (Bohr^2): 744.0315
Zero-point vibrational energy (Hartree): 0.114106
Internal energy at 0 K (Hartree): -324.611571
Internal energy at 298.15 K (Hartree): -324.604717
Enthalpy at 298.15 K (Hartree): -324.603773
Free energy at 298.15 K (Hartree): -324.642046
Heat capacity at 298.15 K (cal/mol K): 25.24
Atomization energy at 0 K (kcal/mol): -1397.6884462401
Atomization energy at 298.15 K (kcal/mol): -1405.830375515
Atomization enthalpy at 298.15 K (kcal/mol): -1413.535558526
Atomization free energy at 298.15 K (kcal/mol): -1305.5594573871