Molecule SMILES: Cc1cnc(c(n1)O)F
Rotational constants A, B, C (GHz): 3.16535, 1.4047, 0.97882
Dipole moment mu (Debye): 2.9459
Isotropic polarizability alpha (Bohr^3): 68.73
HOMO energy (Hartree): -0.2417
LUMO energy (Hartree): -0.0461
HOMO-LUMO gap (Hartree): 0.1956
Electronic spatial extent r2 (Bohr^2): 1117.6217
Zero-point vibrational energy (Hartree): 0.100926
Internal energy at 0 K (Hartree): -478.037897
Internal energy at 298.15 K (Hartree): -478.030304
Enthalpy at 298.15 K (Hartree): -478.02936
Free energy at 298.15 K (Hartree): -478.070212
Heat capacity at 298.15 K (cal/mol K): 28.255
Atomization energy at 0 K (kcal/mol): -1475.675892269
Atomization energy at 298.15 K (kcal/mol): -1483.3540923931
Atomization enthalpy at 298.15 K (kcal/mol): -1491.0580203861
Atomization free energy at 298.15 K (kcal/mol): -1379.3413380981