Molecule SMILES: Cc1ccnc(c1F)O
Rotational constants A, B, C (GHz): 2.37498, 1.81463, 1.03522
Dipole moment mu (Debye): 1.7645
Isotropic polarizability alpha (Bohr^3): 71.76
HOMO energy (Hartree): -0.2314
LUMO energy (Hartree): -0.0201
HOMO-LUMO gap (Hartree): 0.2112
Electronic spatial extent r2 (Bohr^2): 1078.733
Zero-point vibrational energy (Hartree): 0.112822
Internal energy at 0 K (Hartree): -461.985095
Internal energy at 298.15 K (Hartree): -461.97725
Enthalpy at 298.15 K (Hartree): -461.976306
Free energy at 298.15 K (Hartree): -462.017831
Heat capacity at 298.15 K (cal/mol K): 29.226
Atomization energy at 0 K (kcal/mol): -1591.1463333951
Atomization energy at 298.15 K (kcal/mol): -1599.5555815041
Atomization enthalpy at 298.15 K (kcal/mol): -1607.8525055021
Atomization free energy at 298.15 K (kcal/mol): -1488.6985865461