Molecule SMILES: CNC(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.07876, 1.39682, 1.00848
Dipole moment mu (Debye): 2.4108
Isotropic polarizability alpha (Bohr^3): 59.98
HOMO energy (Hartree): -0.2457
LUMO energy (Hartree): 0.0313
HOMO-LUMO gap (Hartree): 0.277
Electronic spatial extent r2 (Bohr^2): 1171.5871
Zero-point vibrational energy (Hartree): 0.107134
Internal energy at 0 K (Hartree): -548.26674
Internal energy at 298.15 K (Hartree): -548.257356
Enthalpy at 298.15 K (Hartree): -548.256412
Free energy at 298.15 K (Hartree): -548.3015
Heat capacity at 298.15 K (cal/mol K): 33.225
Atomization energy at 0 K (kcal/mol): -1437.7429732191
Atomization energy at 298.15 K (kcal/mol): -1445.185857468
Atomization enthalpy at 298.15 K (kcal/mol): -1453.4827814661
Atomization free energy at 298.15 K (kcal/mol): -1336.4837284161