Molecule SMILES: CC(OC=N)C(O)C=O
Rotational constants A, B, C (GHz): 2.57539, 1.00327, 0.76014
Dipole moment mu (Debye): 2.2535
Isotropic polarizability alpha (Bohr^3): 71.71
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0456
HOMO-LUMO gap (Hartree): 0.2223
Electronic spatial extent r2 (Bohr^2): 1458.8405
Zero-point vibrational energy (Hartree): 0.144215
Internal energy at 0 K (Hartree): -476.225847
Internal energy at 298.15 K (Hartree): -476.215783
Enthalpy at 298.15 K (Hartree): -476.214839
Free energy at 298.15 K (Hartree): -476.261927
Heat capacity at 298.15 K (cal/mol K): 35.049
Atomization energy at 0 K (kcal/mol): -1701.761737388
Atomization energy at 298.15 K (kcal/mol): -1711.443573749
Atomization enthalpy at 298.15 K (kcal/mol): -1721.519485762
Atomization free energy at 298.15 K (kcal/mol): -1581.0126905541