Molecule SMILES: CC(=N)OC(=O)CC=O
Rotational constants A, B, C (GHz): 4.30991, 0.76319, 0.74021
Dipole moment mu (Debye): 2.4454
Isotropic polarizability alpha (Bohr^3): 68.41
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0369
HOMO-LUMO gap (Hartree): 0.2267
Electronic spatial extent r2 (Bohr^2): 1537.1144
Zero-point vibrational energy (Hartree): 0.120232
Internal energy at 0 K (Hartree): -475.067157
Internal energy at 298.15 K (Hartree): -475.0573
Enthalpy at 298.15 K (Hartree): -475.056355
Free energy at 298.15 K (Hartree): -475.104187
Heat capacity at 298.15 K (cal/mol K): 32.925
Atomization energy at 0 K (kcal/mol): -1602.5249540921
Atomization energy at 298.15 K (kcal/mol): -1610.559579328
Atomization enthalpy at 298.15 K (kcal/mol): -1619.448871822
Atomization free energy at 298.15 K (kcal/mol): -1495.74300258