Molecule SMILES: C(CO)NCC(F)(F)F
Rotational constants A, B, C (GHz): 3.92517, 0.69775, 0.67966
Dipole moment mu (Debye): 2.8297
Isotropic polarizability alpha (Bohr^3): 58.69
HOMO energy (Hartree): -0.2341
LUMO energy (Hartree): 0.0651
HOMO-LUMO gap (Hartree): 0.2993
Electronic spatial extent r2 (Bohr^2): 1616.3345
Zero-point vibrational energy (Hartree): 0.131903
Internal energy at 0 K (Hartree): -586.63714
Internal energy at 298.15 K (Hartree): -586.627552
Enthalpy at 298.15 K (Hartree): -586.626607
Free energy at 298.15 K (Hartree): -586.672957
Heat capacity at 298.15 K (cal/mol K): 33.635
Atomization energy at 0 K (kcal/mol): -1533.1538341421
Atomization energy at 298.15 K (kcal/mol): -1542.2451845341
Atomization enthalpy at 298.15 K (kcal/mol): -1551.7274730331
Atomization free energy at 298.15 K (kcal/mol): -1418.9308809081