Molecule SMILES: CC(=NO)C(CO)CO
Rotational constants A, B, C (GHz): 2.63603, 0.95235, 0.76964
Dipole moment mu (Debye): 2.7096
Isotropic polarizability alpha (Bohr^3): 74.94
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0086
HOMO-LUMO gap (Hartree): 0.2504
Electronic spatial extent r2 (Bohr^2): 1492.5311
Zero-point vibrational energy (Hartree): 0.168204
Internal energy at 0 K (Hartree): -477.373858
Internal energy at 298.15 K (Hartree): -477.363139
Enthalpy at 298.15 K (Hartree): -477.362195
Free energy at 298.15 K (Hartree): -477.410002
Heat capacity at 298.15 K (cal/mol K): 38.419
Atomization energy at 0 K (kcal/mol): -1794.297352073
Atomization energy at 298.15 K (kcal/mol): -1805.3452755271
Atomization enthalpy at 298.15 K (kcal/mol): -1816.60717955
Atomization free energy at 298.15 K (kcal/mol): -1660.2175040431