Molecule SMILES: C1CN1CCC(F)(F)F
Rotational constants A, B, C (GHz): 3.95361, 0.73089, 0.71494
Dipole moment mu (Debye): 2.1517
Isotropic polarizability alpha (Bohr^3): 62.17
HOMO energy (Hartree): -0.2443
LUMO energy (Hartree): 0.0858
HOMO-LUMO gap (Hartree): 0.3302
Electronic spatial extent r2 (Bohr^2): 1561.1654
Zero-point vibrational energy (Hartree): 0.132077
Internal energy at 0 K (Hartree): -549.489181
Internal energy at 298.15 K (Hartree): -549.480384
Enthalpy at 298.15 K (Hartree): -549.47944
Free energy at 298.15 K (Hartree): -549.524066
Heat capacity at 298.15 K (cal/mol K): 31.583
Atomization energy at 0 K (kcal/mol): -1576.9840827741
Atomization energy at 298.15 K (kcal/mol): -1586.572420294
Atomization enthalpy at 298.15 K (kcal/mol): -1596.055336302
Atomization free energy at 298.15 K (kcal/mol): -1462.432314824