Molecule SMILES: OC(CC#N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.30039, 0.95638, 0.87182
Dipole moment mu (Debye): 3.0045
Isotropic polarizability alpha (Bohr^3): 51.5
HOMO energy (Hartree): -0.314
LUMO energy (Hartree): 0.0182
HOMO-LUMO gap (Hartree): 0.3321
Electronic spatial extent r2 (Bohr^2): 1246.978
Zero-point vibrational energy (Hartree): 0.084429
Internal energy at 0 K (Hartree): -584.263507
Internal energy at 298.15 K (Hartree): -584.25472
Enthalpy at 298.15 K (Hartree): -584.253776
Free energy at 298.15 K (Hartree): -584.297939
Heat capacity at 298.15 K (cal/mol K): 30.632
Atomization energy at 0 K (kcal/mol): -1299.3810037731
Atomization energy at 298.15 K (kcal/mol): -1305.420777898
Atomization enthalpy at 298.15 K (kcal/mol): -1312.5317098861
Atomization free energy at 298.15 K (kcal/mol): -1211.0308741181