Molecule SMILES: COCC(N)C(F)(F)F
Rotational constants A, B, C (GHz): 3.0464, 0.89833, 0.81121
Dipole moment mu (Debye): 3.0217
Isotropic polarizability alpha (Bohr^3): 58.34
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): 0.074
HOMO-LUMO gap (Hartree): 0.3264
Electronic spatial extent r2 (Bohr^2): 1413.5329
Zero-point vibrational energy (Hartree): 0.131159
Internal energy at 0 K (Hartree): -586.636047
Internal energy at 298.15 K (Hartree): -586.626209
Enthalpy at 298.15 K (Hartree): -586.625264
Free energy at 298.15 K (Hartree): -586.671597
Heat capacity at 298.15 K (cal/mol K): 34.321
Atomization energy at 0 K (kcal/mol): -1532.467966805
Atomization energy at 298.15 K (kcal/mol): -1541.402439947
Atomization enthalpy at 298.15 K (kcal/mol): -1550.884728446
Atomization free energy at 298.15 K (kcal/mol): -1418.0774686681