Molecule SMILES: CC(O)C(=N)OC(C)=O
Rotational constants A, B, C (GHz): 3.2779, 0.97231, 0.7958
Dipole moment mu (Debye): 3.8323
Isotropic polarizability alpha (Bohr^3): 70.5
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): -0.0314
HOMO-LUMO gap (Hartree): 0.2309
Electronic spatial extent r2 (Bohr^2): 1436.4551
Zero-point vibrational energy (Hartree): 0.144149
Internal energy at 0 K (Hartree): -476.268754
Internal energy at 298.15 K (Hartree): -476.258514
Enthalpy at 298.15 K (Hartree): -476.25757
Free energy at 298.15 K (Hartree): -476.305063
Heat capacity at 298.15 K (cal/mol K): 35.708
Atomization energy at 0 K (kcal/mol): -1728.6862660511
Atomization energy at 298.15 K (kcal/mol): -1738.257660828
Atomization enthalpy at 298.15 K (kcal/mol): -1748.333572841
Atomization free energy at 298.15 K (kcal/mol): -1608.0809187781