Molecule SMILES: Cc1c(ccnc1F)O
Rotational constants A, B, C (GHz): 2.34626, 1.80632, 1.02716
Dipole moment mu (Debye): 3.1813
Isotropic polarizability alpha (Bohr^3): 70.57
HOMO energy (Hartree): -0.2517
LUMO energy (Hartree): -0.0146
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 1071.0963
Zero-point vibrational energy (Hartree): 0.112852
Internal energy at 0 K (Hartree): -461.986929
Internal energy at 298.15 K (Hartree): -461.979152
Enthalpy at 298.15 K (Hartree): -461.978208
Free energy at 298.15 K (Hartree): -462.019267
Heat capacity at 298.15 K (cal/mol K): 29.285
Atomization energy at 0 K (kcal/mol): -1592.297184901
Atomization energy at 298.15 K (kcal/mol): -1600.7491036221
Atomization enthalpy at 298.15 K (kcal/mol): -1609.04602762
Atomization free energy at 298.15 K (kcal/mol): -1489.5996894701