Molecule SMILES: c1cnc(c(c1F)O)O
Rotational constants A, B, C (GHz): 2.43364, 1.82013, 1.04132
Dipole moment mu (Debye): 1.5016
Isotropic polarizability alpha (Bohr^3): 64.15
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): -0.0124
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1021.875
Zero-point vibrational energy (Hartree): 0.089833
Internal energy at 0 K (Hartree): -497.913627
Internal energy at 298.15 K (Hartree): -497.906449
Enthalpy at 298.15 K (Hartree): -497.905504
Free energy at 298.15 K (Hartree): -497.945087
Heat capacity at 298.15 K (cal/mol K): 27.781
Atomization energy at 0 K (kcal/mol): -1409.9662873341
Atomization energy at 298.15 K (kcal/mol): -1417.0163509491
Atomization enthalpy at 298.15 K (kcal/mol): -1424.1266554281
Atomization free energy at 298.15 K (kcal/mol): -1319.832777101