Molecule SMILES: FC(F)(F)C1COC1=N
Rotational constants A, B, C (GHz): 2.74339, 1.37922, 1.12363
Dipole moment mu (Debye): 2.671
Isotropic polarizability alpha (Bohr^3): 52.23
HOMO energy (Hartree): -0.2808
LUMO energy (Hartree): 0.0072
HOMO-LUMO gap (Hartree): 0.288
Electronic spatial extent r2 (Bohr^2): 1028.1201
Zero-point vibrational energy (Hartree): 0.085932
Internal energy at 0 K (Hartree): -584.248475
Internal energy at 298.15 K (Hartree): -584.240748
Enthalpy at 298.15 K (Hartree): -584.239804
Free energy at 298.15 K (Hartree): -584.281725
Heat capacity at 298.15 K (cal/mol K): 27.598
Atomization energy at 0 K (kcal/mol): -1289.948288485
Atomization energy at 298.15 K (kcal/mol): -1296.6532221501
Atomization enthalpy at 298.15 K (kcal/mol): -1303.7641541381
Atomization free energy at 298.15 K (kcal/mol): -1200.8564431921