Molecule SMILES: CCOC(=N)C(O)CC
Rotational constants A, B, C (GHz): 2.629, 0.89274, 0.69607
Dipole moment mu (Debye): 1.8395
Isotropic polarizability alpha (Bohr^3): 80.66
HOMO energy (Hartree): -0.2595
LUMO energy (Hartree): 0.0337
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1688.1626
Zero-point vibrational energy (Hartree): 0.19201
Internal energy at 0 K (Hartree): -441.501924
Internal energy at 298.15 K (Hartree): -441.490932
Enthalpy at 298.15 K (Hartree): -441.489988
Free energy at 298.15 K (Hartree): -441.53875
Heat capacity at 298.15 K (cal/mol K): 39.072
Atomization energy at 0 K (kcal/mol): -2010.993152516
Atomization energy at 298.15 K (kcal/mol): -2023.6474990101
Atomization enthalpy at 298.15 K (kcal/mol): -2036.095395043
Atomization free energy at 298.15 K (kcal/mol): -1864.226327524