Molecule SMILES: CC(=NO)C(CO)C=O
Rotational constants A, B, C (GHz): 2.17847, 1.10982, 0.8234
Dipole moment mu (Debye): 2.5706
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2448
LUMO energy (Hartree): -0.0366
HOMO-LUMO gap (Hartree): 0.2082
Electronic spatial extent r2 (Bohr^2): 1394.9673
Zero-point vibrational energy (Hartree): 0.143488
Internal energy at 0 K (Hartree): -476.18357
Internal energy at 298.15 K (Hartree): -476.172959
Enthalpy at 298.15 K (Hartree): -476.172014
Free energy at 298.15 K (Hartree): -476.220207
Heat capacity at 298.15 K (cal/mol K): 36.619
Atomization energy at 0 K (kcal/mol): -1675.232539395
Atomization energy at 298.15 K (kcal/mol): -1684.571128333
Atomization enthalpy at 298.15 K (kcal/mol): -1694.646412837
Atomization free energy at 298.15 K (kcal/mol): -1554.8330150741