Molecule SMILES: c1c(c(ncn1)O)F
Rotational constants A, B, C (GHz): 3.37727, 2.39925, 1.40273
Dipole moment mu (Debye): 1.0266
Isotropic polarizability alpha (Bohr^3): 55.03
HOMO energy (Hartree): -0.2626
LUMO energy (Hartree): -0.0386
HOMO-LUMO gap (Hartree): 0.224
Electronic spatial extent r2 (Bohr^2): 772.0163
Zero-point vibrational energy (Hartree): 0.073935
Internal energy at 0 K (Hartree): -438.739759
Internal energy at 298.15 K (Hartree): -438.733906
Enthalpy at 298.15 K (Hartree): -438.732961
Free energy at 298.15 K (Hartree): -438.769805
Heat capacity at 298.15 K (cal/mol K): 21.983
Atomization energy at 0 K (kcal/mol): -1192.782284889
Atomization energy at 298.15 K (kcal/mol): -1198.886064932
Atomization enthalpy at 298.15 K (kcal/mol): -1204.81100491
Atomization free energy at 298.15 K (kcal/mol): -1117.521992974