Molecule SMILES: c1c(coc(=O)n1)F
Rotational constants A, B, C (GHz): 5.85266, 1.59454, 1.25313
Dipole moment mu (Debye): 4.2055
Isotropic polarizability alpha (Bohr^3): 52.47
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0938
HOMO-LUMO gap (Hartree): 0.1705
Electronic spatial extent r2 (Bohr^2): 829.0152
Zero-point vibrational energy (Hartree): 0.059985
Internal energy at 0 K (Hartree): -458.595735
Internal energy at 298.15 K (Hartree): -458.589749
Enthalpy at 298.15 K (Hartree): -458.588804
Free energy at 298.15 K (Hartree): -458.626329
Heat capacity at 298.15 K (cal/mol K): 21.767
Atomization energy at 0 K (kcal/mol): -1114.676867168
Atomization energy at 298.15 K (kcal/mol): -1119.80863577
Atomization enthalpy at 298.15 K (kcal/mol): -1125.140579743
Atomization free energy at 298.15 K (kcal/mol): -1046.498014318