Molecule SMILES: CN=COCC(F)(F)F
Rotational constants A, B, C (GHz): 3.8293, 0.77274, 0.74464
Dipole moment mu (Debye): 2.6711
Isotropic polarizability alpha (Bohr^3): 59.25
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.015
HOMO-LUMO gap (Hartree): 0.2781
Electronic spatial extent r2 (Bohr^2): 1508.731
Zero-point vibrational energy (Hartree): 0.107012
Internal energy at 0 K (Hartree): -585.443361
Internal energy at 298.15 K (Hartree): -585.434082
Enthalpy at 298.15 K (Hartree): -585.433138
Free energy at 298.15 K (Hartree): -585.478953
Heat capacity at 298.15 K (cal/mol K): 31.663
Atomization energy at 0 K (kcal/mol): -1411.898387545
Atomization energy at 298.15 K (kcal/mol): -1419.40653273
Atomization enthalpy at 298.15 K (kcal/mol): -1427.703456728
Atomization free energy at 298.15 K (kcal/mol): -1310.9052065581