Molecule SMILES: NC(C1CN1)C(F)(F)F
Rotational constants A, B, C (GHz): 2.64503, 1.20585, 1.01044
Dipole moment mu (Debye): 1.0211
Isotropic polarizability alpha (Bohr^3): 57.5
HOMO energy (Hartree): -0.2532
LUMO energy (Hartree): 0.0711
HOMO-LUMO gap (Hartree): 0.3242
Electronic spatial extent r2 (Bohr^2): 1164.7969
Zero-point vibrational energy (Hartree): 0.1213
Internal energy at 0 K (Hartree): -565.539747
Internal energy at 298.15 K (Hartree): -565.530889
Enthalpy at 298.15 K (Hartree): -565.529945
Free energy at 298.15 K (Hartree): -565.574375
Heat capacity at 298.15 K (cal/mol K): 31.963
Atomization energy at 0 K (kcal/mol): -1460.1105315241
Atomization energy at 298.15 K (kcal/mol): -1468.771410742
Atomization enthalpy at 298.15 K (kcal/mol): -1477.6613307451
Atomization free energy at 298.15 K (kcal/mol): -1351.774867728