Molecule SMILES: Cc1ccc(c(n1)O)N
Rotational constants A, B, C (GHz): 3.14152, 1.37692, 0.96393
Dipole moment mu (Debye): 1.5093
Isotropic polarizability alpha (Bohr^3): 81.9
HOMO energy (Hartree): -0.1935
LUMO energy (Hartree): -0.0048
HOMO-LUMO gap (Hartree): 0.1887
Electronic spatial extent r2 (Bohr^2): 1193.3642
Zero-point vibrational energy (Hartree): 0.137481
Internal energy at 0 K (Hartree): -418.089192
Internal energy at 298.15 K (Hartree): -418.080807
Enthalpy at 298.15 K (Hartree): -418.079863
Free energy at 298.15 K (Hartree): -418.121986
Heat capacity at 298.15 K (cal/mol K): 32.282
Atomization energy at 0 K (kcal/mol): -1740.7570291751
Atomization energy at 298.15 K (kcal/mol): -1750.6045279121
Atomization enthalpy at 298.15 K (kcal/mol): -1760.08744392
Atomization free energy at 298.15 K (kcal/mol): -1624.835409078