Molecule SMILES: CC(=N)OCC(=O)C=O
Rotational constants A, B, C (GHz): 4.96926, 0.70267, 0.62036
Dipole moment mu (Debye): 2.2924
Isotropic polarizability alpha (Bohr^3): 68.8
HOMO energy (Hartree): -0.264
LUMO energy (Hartree): -0.107
HOMO-LUMO gap (Hartree): 0.157
Electronic spatial extent r2 (Bohr^2): 1702.0447
Zero-point vibrational energy (Hartree): 0.119755
Internal energy at 0 K (Hartree): -475.029516
Internal energy at 298.15 K (Hartree): -475.019565
Enthalpy at 298.15 K (Hartree): -475.018621
Free energy at 298.15 K (Hartree): -475.066193
Heat capacity at 298.15 K (cal/mol K): 33.16
Atomization energy at 0 K (kcal/mol): -1578.9048878231
Atomization energy at 298.15 K (kcal/mol): -1586.8805272131
Atomization enthalpy at 298.15 K (kcal/mol): -1595.770447216
Atomization free energy at 298.15 K (kcal/mol): -1471.901425634