Molecule SMILES: Cc1cnc(c(=O)o1)F
Rotational constants A, B, C (GHz): 3.22483, 1.41993, 0.99192
Dipole moment mu (Debye): 4.3732
Isotropic polarizability alpha (Bohr^3): 65.93
HOMO energy (Hartree): -0.2503
LUMO energy (Hartree): -0.0777
HOMO-LUMO gap (Hartree): 0.1725
Electronic spatial extent r2 (Bohr^2): 1091.4203
Zero-point vibrational energy (Hartree): 0.088061
Internal energy at 0 K (Hartree): -497.902522
Internal energy at 298.15 K (Hartree): -497.895017
Enthalpy at 298.15 K (Hartree): -497.894073
Free energy at 298.15 K (Hartree): -497.934786
Heat capacity at 298.15 K (cal/mol K): 27.425
Atomization energy at 0 K (kcal/mol): -1402.997799889
Atomization energy at 298.15 K (kcal/mol): -1409.8426680611
Atomization enthalpy at 298.15 K (kcal/mol): -1416.9536000491
Atomization free energy at 298.15 K (kcal/mol): -1313.368806892