Molecule SMILES: OCC1(CN1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.11118, 1.58728, 1.22208
Dipole moment mu (Debye): 2.0386
Isotropic polarizability alpha (Bohr^3): 53.99
HOMO energy (Hartree): -0.2706
LUMO energy (Hartree): 0.0637
HOMO-LUMO gap (Hartree): 0.3343
Electronic spatial extent r2 (Bohr^2): 1027.9054
Zero-point vibrational energy (Hartree): 0.108731
Internal energy at 0 K (Hartree): -585.419672
Internal energy at 298.15 K (Hartree): -585.4111
Enthalpy at 298.15 K (Hartree): -585.410156
Free energy at 298.15 K (Hartree): -585.453456
Heat capacity at 298.15 K (cal/mol K): 31.232
Atomization energy at 0 K (kcal/mol): -1397.0333268441
Atomization energy at 298.15 K (kcal/mol): -1404.9851208921
Atomization enthalpy at 298.15 K (kcal/mol): -1413.2820448901
Atomization free energy at 298.15 K (kcal/mol): -1294.905609585