Molecule SMILES: CC(=NO)C(CO)C#C
Rotational constants A, B, C (GHz): 2.35285, 1.08475, 0.82116
Dipole moment mu (Debye): 1.6393
Isotropic polarizability alpha (Bohr^3): 77.15
HOMO energy (Hartree): -0.253
LUMO energy (Hartree): 0.0019
HOMO-LUMO gap (Hartree): 0.2549
Electronic spatial extent r2 (Bohr^2): 1402.227
Zero-point vibrational energy (Hartree): 0.143451
Internal energy at 0 K (Hartree): -439.00562
Internal energy at 298.15 K (Hartree): -438.994999
Enthalpy at 298.15 K (Hartree): -438.994055
Free energy at 298.15 K (Hartree): -439.041984
Heat capacity at 298.15 K (cal/mol K): 37.669
Atomization energy at 0 K (kcal/mol): -1700.2431656081
Atomization energy at 298.15 K (kcal/mol): -1709.576106965
Atomization enthalpy at 298.15 K (kcal/mol): -1719.652018978
Atomization free energy at 298.15 K (kcal/mol): -1579.928355002