Molecule SMILES: CCC(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 2.12328, 1.33751, 0.98693
Dipole moment mu (Debye): 3.5937
Isotropic polarizability alpha (Bohr^3): 58.34
HOMO energy (Hartree): -0.3374
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.3524
Electronic spatial extent r2 (Bohr^2): 1187.5967
Zero-point vibrational energy (Hartree): 0.107917
Internal energy at 0 K (Hartree): -548.339001
Internal energy at 298.15 K (Hartree): -548.329827
Enthalpy at 298.15 K (Hartree): -548.328883
Free energy at 298.15 K (Hartree): -548.373765
Heat capacity at 298.15 K (cal/mol K): 31.995
Atomization energy at 0 K (kcal/mol): -1483.0874010681
Atomization energy at 298.15 K (kcal/mol): -1490.6620622071
Atomization enthalpy at 298.15 K (kcal/mol): -1498.9589862051
Atomization free energy at 298.15 K (kcal/mol): -1381.8306663011