Molecule SMILES: NC(=O)C(O)C(F)(F)F
Rotational constants A, B, C (GHz): 2.47798, 1.39677, 1.10464
Dipole moment mu (Debye): 3.5575
Isotropic polarizability alpha (Bohr^3): 47.67
HOMO energy (Hartree): -0.2871
LUMO energy (Hartree): -0.002
HOMO-LUMO gap (Hartree): 0.2851
Electronic spatial extent r2 (Bohr^2): 1043.2753
Zero-point vibrational energy (Hartree): 0.084834
Internal energy at 0 K (Hartree): -621.423548
Internal energy at 298.15 K (Hartree): -621.41499
Enthalpy at 298.15 K (Hartree): -621.414045
Free energy at 298.15 K (Hartree): -621.457319
Heat capacity at 298.15 K (cal/mol K): 30.981
Atomization energy at 0 K (kcal/mol): -1263.1323188791
Atomization energy at 298.15 K (kcal/mol): -1269.315165056
Atomization enthalpy at 298.15 K (kcal/mol): -1276.425469535
Atomization free energy at 298.15 K (kcal/mol): -1174.1113821031