Molecule SMILES: CC(N)(C#C)C(F)(F)F
Rotational constants A, B, C (GHz): 2.13361, 1.49099, 1.32316
Dipole moment mu (Debye): 0.7309
Isotropic polarizability alpha (Bohr^3): 59.36
HOMO energy (Hartree): -0.2631
LUMO energy (Hartree): 0.0338
HOMO-LUMO gap (Hartree): 0.2968
Electronic spatial extent r2 (Bohr^2): 1025.3455
Zero-point vibrational energy (Hartree): 0.106606
Internal energy at 0 K (Hartree): -548.278834
Internal energy at 298.15 K (Hartree): -548.26945
Enthalpy at 298.15 K (Hartree): -548.268506
Free energy at 298.15 K (Hartree): -548.312684
Heat capacity at 298.15 K (cal/mol K): 34.673
Atomization energy at 0 K (kcal/mol): -1445.332067065
Atomization energy at 298.15 K (kcal/mol): -1452.7749513141
Atomization enthalpy at 298.15 K (kcal/mol): -1461.0718753121
Atomization free energy at 298.15 K (kcal/mol): -1343.501789072