Molecule SMILES: c1c(=O)c(coc1F)N
Rotational constants A, B, C (GHz): 3.36058, 1.34059, 0.95912
Dipole moment mu (Debye): 2.9086
Isotropic polarizability alpha (Bohr^3): 64.77
HOMO energy (Hartree): -0.2205
LUMO energy (Hartree): -0.0348
HOMO-LUMO gap (Hartree): 0.1858
Electronic spatial extent r2 (Bohr^2): 1094.4237
Zero-point vibrational energy (Hartree): 0.08962
Internal energy at 0 K (Hartree): -497.894133
Internal energy at 298.15 K (Hartree): -497.886886
Enthalpy at 298.15 K (Hartree): -497.885941
Free energy at 298.15 K (Hartree): -497.925767
Heat capacity at 298.15 K (cal/mol K): 27.939
Atomization energy at 0 K (kcal/mol): -1397.733626888
Atomization energy at 298.15 K (kcal/mol): -1404.740392382
Atomization enthalpy at 298.15 K (kcal/mol): -1411.850696861
Atomization free energy at 298.15 K (kcal/mol): -1307.709303221