Molecule SMILES: CC(CO)NC(=O)C=O
Rotational constants A, B, C (GHz): 2.43794, 1.01522, 0.82172
Dipole moment mu (Debye): 3.3467
Isotropic polarizability alpha (Bohr^3): 71.12
HOMO energy (Hartree): -0.2458
LUMO energy (Hartree): -0.0706
HOMO-LUMO gap (Hartree): 0.1752
Electronic spatial extent r2 (Bohr^2): 1422.4243
Zero-point vibrational energy (Hartree): 0.145257
Internal energy at 0 K (Hartree): -476.257597
Internal energy at 298.15 K (Hartree): -476.247367
Enthalpy at 298.15 K (Hartree): -476.246423
Free energy at 298.15 K (Hartree): -476.294124
Heat capacity at 298.15 K (cal/mol K): 35.317
Atomization energy at 0 K (kcal/mol): -1721.685148138
Atomization energy at 298.15 K (kcal/mol): -1731.262818005
Atomization enthalpy at 298.15 K (kcal/mol): -1741.338730018
Atomization free energy at 298.15 K (kcal/mol): -1601.2165978271