Molecule SMILES: c1cc(c(cc1N)O)F
Rotational constants A, B, C (GHz): 3.1724, 1.308, 0.92698
Dipole moment mu (Debye): 1.8632
Isotropic polarizability alpha (Bohr^3): 72.95
HOMO energy (Hartree): -0.1967
LUMO energy (Hartree): 0.0052
HOMO-LUMO gap (Hartree): 0.2019
Electronic spatial extent r2 (Bohr^2): 1164.1125
Zero-point vibrational energy (Hartree): 0.1134
Internal energy at 0 K (Hartree): -461.97703
Internal energy at 298.15 K (Hartree): -461.969338
Enthalpy at 298.15 K (Hartree): -461.968394
Free energy at 298.15 K (Hartree): -462.008805
Heat capacity at 298.15 K (cal/mol K): 30.53
Atomization energy at 0 K (kcal/mol): -1586.08547331
Atomization energy at 298.15 K (kcal/mol): -1594.590730296
Atomization enthalpy at 298.15 K (kcal/mol): -1602.8876542941
Atomization free energy at 298.15 K (kcal/mol): -1483.034690312