Molecule SMILES: c1cc(nnc1O)F
Rotational constants A, B, C (GHz): 5.91664, 1.57274, 1.24247
Dipole moment mu (Debye): 3.1384
Isotropic polarizability alpha (Bohr^3): 55.3
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.0625
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 849.5927
Zero-point vibrational energy (Hartree): 0.072903
Internal energy at 0 K (Hartree): -438.712026
Internal energy at 298.15 K (Hartree): -438.706161
Enthalpy at 298.15 K (Hartree): -438.705217
Free energy at 298.15 K (Hartree): -438.742064
Heat capacity at 298.15 K (cal/mol K): 22.388
Atomization energy at 0 K (kcal/mol): -1175.379577792
Atomization energy at 298.15 K (kcal/mol): -1181.475827727
Atomization enthalpy at 298.15 K (kcal/mol): -1187.401395214
Atomization free energy at 298.15 K (kcal/mol): -1100.114265805