Molecule SMILES: C(CC(=O)NC=O)CO
Rotational constants A, B, C (GHz): 6.8083, 0.55267, 0.51606
Dipole moment mu (Debye): 6.8118
Isotropic polarizability alpha (Bohr^3): 71.8
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): -0.0289
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 2029.027
Zero-point vibrational energy (Hartree): 0.145172
Internal energy at 0 K (Hartree): -476.265183
Internal energy at 298.15 K (Hartree): -476.25476
Enthalpy at 298.15 K (Hartree): -476.253816
Free energy at 298.15 K (Hartree): -476.302679
Heat capacity at 298.15 K (cal/mol K): 34.841
Atomization energy at 0 K (kcal/mol): -1726.4454314121
Atomization energy at 298.15 K (kcal/mol): -1735.901992042
Atomization enthalpy at 298.15 K (kcal/mol): -1745.977904055
Atomization free energy at 298.15 K (kcal/mol): -1606.5849373221