Molecule SMILES: CC(NC=O)C(O)C=O
Rotational constants A, B, C (GHz): 3.34911, 0.85506, 0.83755
Dipole moment mu (Debye): 1.5356
Isotropic polarizability alpha (Bohr^3): 70.78
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): -0.0498
HOMO-LUMO gap (Hartree): 0.2069
Electronic spatial extent r2 (Bohr^2): 1422.1122
Zero-point vibrational energy (Hartree): 0.145114
Internal energy at 0 K (Hartree): -476.25768
Internal energy at 298.15 K (Hartree): -476.247705
Enthalpy at 298.15 K (Hartree): -476.246761
Free energy at 298.15 K (Hartree): -476.293934
Heat capacity at 298.15 K (cal/mol K): 34.884
Atomization energy at 0 K (kcal/mol): -1721.737231385
Atomization energy at 298.15 K (kcal/mol): -1731.474916047
Atomization enthalpy at 298.15 K (kcal/mol): -1741.55082806
Atomization free energy at 298.15 K (kcal/mol): -1601.097371117