Molecule SMILES: NC(=O)C(CO)CC=O
Rotational constants A, B, C (GHz): 2.33748, 1.0529, 0.79727
Dipole moment mu (Debye): 5.851
Isotropic polarizability alpha (Bohr^3): 69.49
HOMO energy (Hartree): -0.2396
LUMO energy (Hartree): -0.013
HOMO-LUMO gap (Hartree): 0.2266
Electronic spatial extent r2 (Bohr^2): 1411.8293
Zero-point vibrational energy (Hartree): 0.145422
Internal energy at 0 K (Hartree): -476.260673
Internal energy at 298.15 K (Hartree): -476.250479
Enthalpy at 298.15 K (Hartree): -476.249535
Free energy at 298.15 K (Hartree): -476.297141
Heat capacity at 298.15 K (cal/mol K): 35.634
Atomization energy at 0 K (kcal/mol): -1723.615365822
Atomization energy at 298.15 K (kcal/mol): -1733.215626013
Atomization enthalpy at 298.15 K (kcal/mol): -1743.291538026
Atomization free energy at 298.15 K (kcal/mol): -1603.10979248