Molecule SMILES: OCC(C#N)C(F)(F)F
Rotational constants A, B, C (GHz): 1.83236, 1.63446, 1.04411
Dipole moment mu (Debye): 2.6669
Isotropic polarizability alpha (Bohr^3): 51.7
HOMO energy (Hartree): -0.3029
LUMO energy (Hartree): 0.0101
HOMO-LUMO gap (Hartree): 0.3131
Electronic spatial extent r2 (Bohr^2): 1089.8648
Zero-point vibrational energy (Hartree): 0.084812
Internal energy at 0 K (Hartree): -584.258506
Internal energy at 298.15 K (Hartree): -584.249804
Enthalpy at 298.15 K (Hartree): -584.24886
Free energy at 298.15 K (Hartree): -584.292638
Heat capacity at 298.15 K (cal/mol K): 30.479
Atomization energy at 0 K (kcal/mol): -1296.2428312641
Atomization energy at 298.15 K (kcal/mol): -1302.3359436541
Atomization enthalpy at 298.15 K (kcal/mol): -1309.4468756421
Atomization free energy at 298.15 K (kcal/mol): -1207.7044489091