Molecule SMILES: NC(CC#C)C(F)(F)F
Rotational constants A, B, C (GHz): 3.13811, 0.95231, 0.86653
Dipole moment mu (Debye): 0.5405
Isotropic polarizability alpha (Bohr^3): 59.52
HOMO energy (Hartree): -0.2587
LUMO energy (Hartree): 0.0484
HOMO-LUMO gap (Hartree): 0.3071
Electronic spatial extent r2 (Bohr^2): 1300.2237
Zero-point vibrational energy (Hartree): 0.107554
Internal energy at 0 K (Hartree): -548.279488
Internal energy at 298.15 K (Hartree): -548.270177
Enthalpy at 298.15 K (Hartree): -548.269233
Free energy at 298.15 K (Hartree): -548.314164
Heat capacity at 298.15 K (cal/mol K): 33.555
Atomization energy at 0 K (kcal/mol): -1445.7424579511
Atomization energy at 298.15 K (kcal/mol): -1453.2311503571
Atomization enthalpy at 298.15 K (kcal/mol): -1461.5280743551
Atomization free energy at 298.15 K (kcal/mol): -1344.4305023921