Molecule SMILES: C(=O)(C(=N)N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.72287, 1.32665, 1.06068
Dipole moment mu (Debye): 4.0943
Isotropic polarizability alpha (Bohr^3): 50.44
HOMO energy (Hartree): -0.2665
LUMO energy (Hartree): -0.0869
HOMO-LUMO gap (Hartree): 0.1796
Electronic spatial extent r2 (Bohr^2): 1066.3954
Zero-point vibrational energy (Hartree): 0.072822
Internal energy at 0 K (Hartree): -600.319314
Internal energy at 298.15 K (Hartree): -600.310691
Enthalpy at 298.15 K (Hartree): -600.309747
Free energy at 298.15 K (Hartree): -600.353339
Heat capacity at 298.15 K (cal/mol K): 30.391
Atomization energy at 0 K (kcal/mol): -1185.7962271921
Atomization energy at 298.15 K (kcal/mol): -1191.04973254
Atomization enthalpy at 298.15 K (kcal/mol): -1197.567668523
Atomization free energy at 298.15 K (kcal/mol): -1103.568075341