Molecule SMILES: CC1C(N1C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.61009, 1.13051, 0.96322
Dipole moment mu (Debye): 3.0958
Isotropic polarizability alpha (Bohr^3): 62.22
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0792
HOMO-LUMO gap (Hartree): 0.3222
Electronic spatial extent r2 (Bohr^2): 1253.7449
Zero-point vibrational energy (Hartree): 0.130781
Internal energy at 0 K (Hartree): -549.491442
Internal energy at 298.15 K (Hartree): -549.482149
Enthalpy at 298.15 K (Hartree): -549.481205
Free energy at 298.15 K (Hartree): -549.526041
Heat capacity at 298.15 K (cal/mol K): 33.318
Atomization energy at 0 K (kcal/mol): -1578.4028806231
Atomization energy at 298.15 K (kcal/mol): -1587.6799736791
Atomization enthalpy at 298.15 K (kcal/mol): -1597.1628896871
Atomization free energy at 298.15 K (kcal/mol): -1463.671645099