Molecule SMILES: CC(=NO)CO
Rotational constants A, B, C (GHz): 5.71908, 2.66918, 1.86162
Dipole moment mu (Debye): 1.9975
Isotropic polarizability alpha (Bohr^3): 49.13
HOMO energy (Hartree): -0.2502
LUMO energy (Hartree): 0.0066
HOMO-LUMO gap (Hartree): 0.2567
Electronic spatial extent r2 (Bohr^2): 639.6693
Zero-point vibrational energy (Hartree): 0.105605
Internal energy at 0 K (Hartree): -323.58568
Internal energy at 298.15 K (Hartree): -323.578268
Enthalpy at 298.15 K (Hartree): -323.577324
Free energy at 298.15 K (Hartree): -323.617025
Heat capacity at 298.15 K (cal/mol K): 25.106
Atomization energy at 0 K (kcal/mol): -1148.6138089061
Atomization energy at 298.15 K (kcal/mol): -1155.515780397
Atomization enthalpy at 298.15 K (kcal/mol): -1162.628594912
Atomization free energy at 298.15 K (kcal/mol): -1065.901847616