Molecule SMILES: c1c(cnc(n1)F)CO
Rotational constants A, B, C (GHz): 5.03169, 0.98895, 0.83746
Dipole moment mu (Debye): 5.022
Isotropic polarizability alpha (Bohr^3): 65.94
HOMO energy (Hartree): -0.2622
LUMO energy (Hartree): -0.0491
HOMO-LUMO gap (Hartree): 0.2132
Electronic spatial extent r2 (Bohr^2): 1256.9758
Zero-point vibrational energy (Hartree): 0.101656
Internal energy at 0 K (Hartree): -478.019753
Internal energy at 298.15 K (Hartree): -478.012121
Enthalpy at 298.15 K (Hartree): -478.011177
Free energy at 298.15 K (Hartree): -478.053023
Heat capacity at 298.15 K (cal/mol K): 27.321
Atomization energy at 0 K (kcal/mol): -1464.290368973
Atomization energy at 298.15 K (kcal/mol): -1471.944096246
Atomization enthalpy at 298.15 K (kcal/mol): -1479.648024239
Atomization free energy at 298.15 K (kcal/mol): -1368.555085897