Molecule SMILES: C(CNC=O)C(F)(F)F
Rotational constants A, B, C (GHz): 3.39432, 0.78272, 0.73375
Dipole moment mu (Debye): 4.062
Isotropic polarizability alpha (Bohr^3): 55.32
HOMO energy (Hartree): -0.2627
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.2809
Electronic spatial extent r2 (Bohr^2): 1471.9585
Zero-point vibrational energy (Hartree): 0.108513
Internal energy at 0 K (Hartree): -585.484878
Internal energy at 298.15 K (Hartree): -585.475697
Enthalpy at 298.15 K (Hartree): -585.474753
Free energy at 298.15 K (Hartree): -585.520766
Heat capacity at 298.15 K (cal/mol K): 31.397
Atomization energy at 0 K (kcal/mol): -1437.950678698
Atomization energy at 298.15 K (kcal/mol): -1445.520319765
Atomization enthalpy at 298.15 K (kcal/mol): -1453.817243763
Atomization free energy at 298.15 K (kcal/mol): -1337.143240375