Molecule SMILES: C(=N)(C(F)(F)F)N
Rotational constants A, B, C (GHz): 3.71986, 2.52218, 2.04337
Dipole moment mu (Debye): 3.9007
Isotropic polarizability alpha (Bohr^3): 37.93
HOMO energy (Hartree): -0.2637
LUMO energy (Hartree): 0.0017
HOMO-LUMO gap (Hartree): 0.2653
Electronic spatial extent r2 (Bohr^2): 624.0513
Zero-point vibrational energy (Hartree): 0.063437
Internal energy at 0 K (Hartree): -487.002792
Internal energy at 298.15 K (Hartree): -486.996143
Enthalpy at 298.15 K (Hartree): -486.995199
Free energy at 298.15 K (Hartree): -487.034002
Heat capacity at 298.15 K (cal/mol K): 23.621
Atomization energy at 0 K (kcal/mol): -931.547778153
Atomization energy at 298.15 K (kcal/mol): -936.26225327
Atomization enthalpy at 298.15 K (kcal/mol): -941.595452261
Atomization free energy at 298.15 K (kcal/mol): -866.063448949