Molecule SMILES: c1cc(c(cc1F)N)O
Rotational constants A, B, C (GHz): 3.15773, 1.29686, 0.92008
Dipole moment mu (Debye): 2.4614
Isotropic polarizability alpha (Bohr^3): 72.98
HOMO energy (Hartree): -0.1933
LUMO energy (Hartree): 0.006
HOMO-LUMO gap (Hartree): 0.1993
Electronic spatial extent r2 (Bohr^2): 1159.8006
Zero-point vibrational energy (Hartree): 0.113089
Internal energy at 0 K (Hartree): -461.977432
Internal energy at 298.15 K (Hartree): -461.969651
Enthalpy at 298.15 K (Hartree): -461.968707
Free energy at 298.15 K (Hartree): -462.009276
Heat capacity at 298.15 K (cal/mol K): 30.81
Atomization energy at 0 K (kcal/mol): -1586.3377319281
Atomization energy at 298.15 K (kcal/mol): -1594.7871406131
Atomization enthalpy at 298.15 K (kcal/mol): -1603.084064611
Atomization free energy at 298.15 K (kcal/mol): -1483.330247051