Molecule SMILES: CC(O)COC(=N)C=O
Rotational constants A, B, C (GHz): 4.45994, 0.69327, 0.62989
Dipole moment mu (Debye): 2.5096
Isotropic polarizability alpha (Bohr^3): 71.49
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.1941
Electronic spatial extent r2 (Bohr^2): 1743.2512
Zero-point vibrational energy (Hartree): 0.144472
Internal energy at 0 K (Hartree): -476.229755
Internal energy at 298.15 K (Hartree): -476.219576
Enthalpy at 298.15 K (Hartree): -476.218632
Free energy at 298.15 K (Hartree): -476.266097
Heat capacity at 298.15 K (cal/mol K): 35.279
Atomization energy at 0 K (kcal/mol): -1704.2140425601
Atomization energy at 298.15 K (kcal/mol): -1713.8237153861
Atomization enthalpy at 298.15 K (kcal/mol): -1723.8996273991
Atomization free energy at 298.15 K (kcal/mol): -1583.629403084