Molecule SMILES: c1c(=O)c(coc1N)F
Rotational constants A, B, C (GHz): 3.23007, 1.3586, 0.95701
Dipole moment mu (Debye): 6.2036
Isotropic polarizability alpha (Bohr^3): 65.35
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): -0.0288
HOMO-LUMO gap (Hartree): 0.2051
Electronic spatial extent r2 (Bohr^2): 1103.438
Zero-point vibrational energy (Hartree): 0.08925
Internal energy at 0 K (Hartree): -497.887269
Internal energy at 298.15 K (Hartree): -497.879804
Enthalpy at 298.15 K (Hartree): -497.87886
Free energy at 298.15 K (Hartree): -497.919157
Heat capacity at 298.15 K (cal/mol K): 28.379
Atomization energy at 0 K (kcal/mol): -1393.4264051121
Atomization energy at 298.15 K (kcal/mol): -1400.296373644
Atomization enthalpy at 298.15 K (kcal/mol): -1407.407305632
Atomization free energy at 298.15 K (kcal/mol): -1303.561468731