Molecule SMILES: CC(=N)OC(=O)C(C)=O
Rotational constants A, B, C (GHz): 3.48866, 0.9634, 0.88678
Dipole moment mu (Debye): 2.5894
Isotropic polarizability alpha (Bohr^3): 67.93
HOMO energy (Hartree): -0.2578
LUMO energy (Hartree): -0.0769
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1358.8509
Zero-point vibrational energy (Hartree): 0.119982
Internal energy at 0 K (Hartree): -475.070598
Internal energy at 298.15 K (Hartree): -475.060551
Enthalpy at 298.15 K (Hartree): -475.059606
Free energy at 298.15 K (Hartree): -475.107382
Heat capacity at 298.15 K (cal/mol K): 33.736
Atomization energy at 0 K (kcal/mol): -1604.6842125611
Atomization energy at 298.15 K (kcal/mol): -1612.599611087
Atomization enthalpy at 298.15 K (kcal/mol): -1621.488903581
Atomization free energy at 298.15 K (kcal/mol): -1497.747893835