Molecule SMILES: CCOC(=N)C(=O)OC
Rotational constants A, B, C (GHz): 4.35383, 0.81821, 0.69779
Dipole moment mu (Debye): 1.3278
Isotropic polarizability alpha (Bohr^3): 71.73
HOMO energy (Hartree): -0.2619
LUMO energy (Hartree): -0.0432
HOMO-LUMO gap (Hartree): 0.2188
Electronic spatial extent r2 (Bohr^2): 1622.8502
Zero-point vibrational energy (Hartree): 0.145344
Internal energy at 0 K (Hartree): -476.257489
Internal energy at 298.15 K (Hartree): -476.247221
Enthalpy at 298.15 K (Hartree): -476.246277
Free energy at 298.15 K (Hartree): -476.294209
Heat capacity at 298.15 K (cal/mol K): 34.656
Atomization energy at 0 K (kcal/mol): -1721.6173771661
Atomization energy at 298.15 K (kcal/mol): -1731.1712016911
Atomization enthalpy at 298.15 K (kcal/mol): -1741.2471137041
Atomization free energy at 298.15 K (kcal/mol): -1601.2699360921