Molecule SMILES: CC1OC1CC(F)(F)F
Rotational constants A, B, C (GHz): 3.42452, 0.88563, 0.84855
Dipole moment mu (Debye): 3.231
Isotropic polarizability alpha (Bohr^3): 58.31
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0853
HOMO-LUMO gap (Hartree): 0.3591
Electronic spatial extent r2 (Bohr^2): 1364.5174
Zero-point vibrational energy (Hartree): 0.119024
Internal energy at 0 K (Hartree): -569.382471
Internal energy at 298.15 K (Hartree): -569.373489
Enthalpy at 298.15 K (Hartree): -569.372545
Free energy at 298.15 K (Hartree): -569.417632
Heat capacity at 298.15 K (cal/mol K): 31.797
Atomization energy at 0 K (kcal/mol): -1522.2935358791
Atomization energy at 298.15 K (kcal/mol): -1530.87723149
Atomization enthalpy at 298.15 K (kcal/mol): -1539.767151493
Atomization free energy at 298.15 K (kcal/mol): -1414.6525245461