Molecule SMILES: CCOCC(C)C(N)=O
Rotational constants A, B, C (GHz): 3.75922, 0.672, 0.64829
Dipole moment mu (Debye): 2.7914
Isotropic polarizability alpha (Bohr^3): 80.53
HOMO energy (Hartree): -0.241
LUMO energy (Hartree): 0.0332
HOMO-LUMO gap (Hartree): 0.2742
Electronic spatial extent r2 (Bohr^2): 1840.849
Zero-point vibrational energy (Hartree): 0.191378
Internal energy at 0 K (Hartree): -441.521403
Internal energy at 298.15 K (Hartree): -441.509797
Enthalpy at 298.15 K (Hartree): -441.508853
Free energy at 298.15 K (Hartree): -441.56023
Heat capacity at 298.15 K (cal/mol K): 39.704
Atomization energy at 0 K (kcal/mol): -2023.2164003271
Atomization energy at 298.15 K (kcal/mol): -2035.4854562951
Atomization enthalpy at 298.15 K (kcal/mol): -2047.933352328
Atomization free energy at 298.15 K (kcal/mol): -1877.705220844