Molecule SMILES: c1c(=O)c(noc1F)N
Rotational constants A, B, C (GHz): 3.34072, 1.38857, 0.981
Dipole moment mu (Debye): 0.8839
Isotropic polarizability alpha (Bohr^3): 61.14
HOMO energy (Hartree): -0.248
LUMO energy (Hartree): -0.057
HOMO-LUMO gap (Hartree): 0.1909
Electronic spatial extent r2 (Bohr^2): 1059.7846
Zero-point vibrational energy (Hartree): 0.076597
Internal energy at 0 K (Hartree): -513.912522
Internal energy at 298.15 K (Hartree): -513.905045
Enthalpy at 298.15 K (Hartree): -513.904101
Free energy at 298.15 K (Hartree): -513.944602
Heat capacity at 298.15 K (cal/mol K): 27.716
Atomization energy at 0 K (kcal/mol): -1260.668718545
Atomization energy at 298.15 K (kcal/mol): -1266.641976716
Atomization enthalpy at 298.15 K (kcal/mol): -1273.159912699
Atomization free energy at 298.15 K (kcal/mol): -1177.301637859