Molecule SMILES: CCC1OC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.15831, 1.01257, 0.94133
Dipole moment mu (Debye): 2.2599
Isotropic polarizability alpha (Bohr^3): 58.32
HOMO energy (Hartree): -0.2867
LUMO energy (Hartree): 0.0694
HOMO-LUMO gap (Hartree): 0.3561
Electronic spatial extent r2 (Bohr^2): 1271.7629
Zero-point vibrational energy (Hartree): 0.119161
Internal energy at 0 K (Hartree): -569.376563
Internal energy at 298.15 K (Hartree): -569.367581
Enthalpy at 298.15 K (Hartree): -569.366637
Free energy at 298.15 K (Hartree): -569.411703
Heat capacity at 298.15 K (cal/mol K): 31.741
Atomization energy at 0 K (kcal/mol): -1518.5862127071
Atomization energy at 298.15 K (kcal/mol): -1527.169908318
Atomization enthalpy at 298.15 K (kcal/mol): -1536.059828321
Atomization free energy at 298.15 K (kcal/mol): -1410.9320236851