Molecule SMILES: c1c(nc(oc1=O)F)O
Rotational constants A, B, C (GHz): 2.02986, 1.91182, 0.98453
Dipole moment mu (Debye): 3.3223
Isotropic polarizability alpha (Bohr^3): 57.13
HOMO energy (Hartree): -0.2594
LUMO energy (Hartree): -0.0558
HOMO-LUMO gap (Hartree): 0.2036
Electronic spatial extent r2 (Bohr^2): 1043.353
Zero-point vibrational energy (Hartree): 0.065607
Internal energy at 0 K (Hartree): -533.863052
Internal energy at 298.15 K (Hartree): -533.856209
Enthalpy at 298.15 K (Hartree): -533.855265
Free energy at 298.15 K (Hartree): -533.894642
Heat capacity at 298.15 K (cal/mol K): 25.408
Atomization energy at 0 K (kcal/mol): -1241.8967868101
Atomization energy at 298.15 K (kcal/mol): -1247.379332943
Atomization enthalpy at 298.15 K (kcal/mol): -1253.3042729211
Atomization free energy at 298.15 K (kcal/mol): -1164.9597908471