Molecule SMILES: Cc1cnc(c(n1)F)N
Rotational constants A, B, C (GHz): 3.13691, 1.40694, 0.97779
Dipole moment mu (Debye): 1.4618
Isotropic polarizability alpha (Bohr^3): 74.24
HOMO energy (Hartree): -0.2188
LUMO energy (Hartree): -0.036
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 1141.3056
Zero-point vibrational energy (Hartree): 0.113012
Internal energy at 0 K (Hartree): -458.16108
Internal energy at 298.15 K (Hartree): -458.153108
Enthalpy at 298.15 K (Hartree): -458.152164
Free energy at 298.15 K (Hartree): -458.193586
Heat capacity at 298.15 K (cal/mol K): 30.013
Atomization energy at 0 K (kcal/mol): -1540.7033949211
Atomization energy at 298.15 K (kcal/mol): -1549.032321878
Atomization enthalpy at 298.15 K (kcal/mol): -1557.3292458761
Atomization free energy at 298.15 K (kcal/mol): -1437.751130836