Molecule SMILES: CC(=N)OC(CO)C=O
Rotational constants A, B, C (GHz): 2.25874, 1.17064, 0.8572
Dipole moment mu (Debye): 2.933
Isotropic polarizability alpha (Bohr^3): 70.23
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.2182
Electronic spatial extent r2 (Bohr^2): 1359.4588
Zero-point vibrational energy (Hartree): 0.144118
Internal energy at 0 K (Hartree): -476.22794
Internal energy at 298.15 K (Hartree): -476.217694
Enthalpy at 298.15 K (Hartree): -476.21675
Free energy at 298.15 K (Hartree): -476.264252
Heat capacity at 298.15 K (cal/mol K): 35.331
Atomization energy at 0 K (kcal/mol): -1703.075113725
Atomization energy at 298.15 K (kcal/mol): -1712.6427434481
Atomization enthalpy at 298.15 K (kcal/mol): -1722.718655461
Atomization free energy at 298.15 K (kcal/mol): -1582.471648979