Molecule SMILES: COC(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 1.77194, 1.70989, 1.05887
Dipole moment mu (Debye): 1.9843
Isotropic polarizability alpha (Bohr^3): 57.05
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): 0.0181
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1115.5019
Zero-point vibrational energy (Hartree): 0.09408
Internal energy at 0 K (Hartree): -568.13846
Internal energy at 298.15 K (Hartree): -568.1291
Enthalpy at 298.15 K (Hartree): -568.128156
Free energy at 298.15 K (Hartree): -568.173465
Heat capacity at 298.15 K (cal/mol K): 32.434
Atomization energy at 0 K (kcal/mol): -1369.5170571941
Atomization energy at 298.15 K (kcal/mol): -1376.086448915
Atomization enthalpy at 298.15 K (kcal/mol): -1383.790376908
Atomization free energy at 298.15 K (kcal/mol): -1275.1491162291