Molecule SMILES: c1c(c(cnn1)F)O
Rotational constants A, B, C (GHz): 3.47253, 2.27787, 1.37555
Dipole moment mu (Debye): 3.903
Isotropic polarizability alpha (Bohr^3): 55.07
HOMO energy (Hartree): -0.2409
LUMO energy (Hartree): -0.0407
HOMO-LUMO gap (Hartree): 0.2001
Electronic spatial extent r2 (Bohr^2): 782.2923
Zero-point vibrational energy (Hartree): 0.072784
Internal energy at 0 K (Hartree): -438.694859
Internal energy at 298.15 K (Hartree): -438.688856
Enthalpy at 298.15 K (Hartree): -438.687911
Free energy at 298.15 K (Hartree): -438.724997
Heat capacity at 298.15 K (cal/mol K): 22.603
Atomization energy at 0 K (kcal/mol): -1164.607130789
Atomization energy at 298.15 K (kcal/mol): -1170.616784482
Atomization enthalpy at 298.15 K (kcal/mol): -1176.54172446
Atomization free energy at 298.15 K (kcal/mol): -1089.404569702