Molecule SMILES: CN1CC1C(F)(F)F
Rotational constants A, B, C (GHz): 3.35649, 1.69412, 1.49481
Dipole moment mu (Debye): 1.2894
Isotropic polarizability alpha (Bohr^3): 51
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): 0.0851
HOMO-LUMO gap (Hartree): 0.3309
Electronic spatial extent r2 (Bohr^2): 854.6665
Zero-point vibrational energy (Hartree): 0.10319
Internal energy at 0 K (Hartree): -510.196408
Internal energy at 298.15 K (Hartree): -510.188808
Enthalpy at 298.15 K (Hartree): -510.187864
Free energy at 298.15 K (Hartree): -510.22864
Heat capacity at 298.15 K (cal/mol K): 27.464
Atomization energy at 0 K (kcal/mol): -1297.4570611791
Atomization energy at 298.15 K (kcal/mol): -1305.130241231
Atomization enthalpy at 298.15 K (kcal/mol): -1312.8347967331
Atomization free energy at 298.15 K (kcal/mol): -1203.738592029