Molecule SMILES: Cc1c(ccnc1O)F
Rotational constants A, B, C (GHz): 2.35443, 1.80047, 1.02671
Dipole moment mu (Debye): 0.2604
Isotropic polarizability alpha (Bohr^3): 71.26
HOMO energy (Hartree): -0.2364
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.222
Electronic spatial extent r2 (Bohr^2): 1071.4919
Zero-point vibrational energy (Hartree): 0.113104
Internal energy at 0 K (Hartree): -461.991696
Internal energy at 298.15 K (Hartree): -461.983965
Enthalpy at 298.15 K (Hartree): -461.983021
Free energy at 298.15 K (Hartree): -462.024147
Heat capacity at 298.15 K (cal/mol K): 29.046
Atomization energy at 0 K (kcal/mol): -1595.2885203041
Atomization energy at 298.15 K (kcal/mol): -1603.7693044391
Atomization enthalpy at 298.15 K (kcal/mol): -1612.066228437
Atomization free energy at 298.15 K (kcal/mol): -1492.6619333901