Molecule SMILES: CC(O)C(=N)OC=O
Rotational constants A, B, C (GHz): 4.35212, 1.17304, 0.98716
Dipole moment mu (Debye): 1.049
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.2741
LUMO energy (Hartree): -0.0398
HOMO-LUMO gap (Hartree): 0.2343
Electronic spatial extent r2 (Bohr^2): 1137.887
Zero-point vibrational energy (Hartree): 0.116123
Internal energy at 0 K (Hartree): -436.960613
Internal energy at 298.15 K (Hartree): -436.951855
Enthalpy at 298.15 K (Hartree): -436.950911
Free energy at 298.15 K (Hartree): -436.994557
Heat capacity at 298.15 K (cal/mol K): 30.271
Atomization energy at 0 K (kcal/mol): -1439.5156861441
Atomization energy at 298.15 K (kcal/mol): -1447.350763518
Atomization enthalpy at 298.15 K (kcal/mol): -1455.648315025
Atomization free energy at 298.15 K (kcal/mol): -1339.924360263