Molecule SMILES: CC(C)(C#N)C(=O)C=O
Rotational constants A, B, C (GHz): 2.6317, 1.29915, 1.07483
Dipole moment mu (Debye): 3.6053
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2728
LUMO energy (Hartree): -0.1169
HOMO-LUMO gap (Hartree): 0.1559
Electronic spatial extent r2 (Bohr^2): 1140.7545
Zero-point vibrational energy (Hartree): 0.120423
Internal energy at 0 K (Hartree): -437.915048
Internal energy at 298.15 K (Hartree): -437.905194
Enthalpy at 298.15 K (Hartree): -437.90425
Free energy at 298.15 K (Hartree): -437.949893
Heat capacity at 298.15 K (cal/mol K): 34.313
Atomization energy at 0 K (kcal/mol): -1643.7510403741
Atomization energy at 298.15 K (kcal/mol): -1651.788175646
Atomization enthalpy at 298.15 K (kcal/mol): -1660.678095649
Atomization free energy at 298.15 K (kcal/mol): -1535.854005369