Molecule SMILES: c1cnc(cc1F)CO
Rotational constants A, B, C (GHz): 2.82783, 1.26439, 0.87851
Dipole moment mu (Debye): 1.1108
Isotropic polarizability alpha (Bohr^3): 70.66
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): -0.0159
HOMO-LUMO gap (Hartree): 0.2406
Electronic spatial extent r2 (Bohr^2): 1219.9503
Zero-point vibrational energy (Hartree): 0.112971
Internal energy at 0 K (Hartree): -461.964962
Internal energy at 298.15 K (Hartree): -461.957157
Enthalpy at 298.15 K (Hartree): -461.956213
Free energy at 298.15 K (Hartree): -461.997971
Heat capacity at 298.15 K (cal/mol K): 28.688
Atomization energy at 0 K (kcal/mol): -1578.5126946981
Atomization energy at 298.15 K (kcal/mol): -1586.9470431671
Atomization enthalpy at 298.15 K (kcal/mol): -1595.243967165
Atomization free energy at 298.15 K (kcal/mol): -1476.2362578061