Molecule SMILES: C(C#N)C(=O)COC=O
Rotational constants A, B, C (GHz): 5.40224, 0.70798, 0.64371
Dipole moment mu (Debye): 5.8987
Isotropic polarizability alpha (Bohr^3): 64.69
HOMO energy (Hartree): -0.2904
LUMO energy (Hartree): -0.0619
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1601.8537
Zero-point vibrational energy (Hartree): 0.097741
Internal energy at 0 K (Hartree): -473.859659
Internal energy at 298.15 K (Hartree): -473.8504
Enthalpy at 298.15 K (Hartree): -473.849456
Free energy at 298.15 K (Hartree): -473.895504
Heat capacity at 298.15 K (cal/mol K): 30.664
Atomization energy at 0 K (kcal/mol): -1472.6607115241
Atomization energy at 298.15 K (kcal/mol): -1479.2934816541
Atomization enthalpy at 298.15 K (kcal/mol): -1486.997409647
Atomization free energy at 298.15 K (kcal/mol): -1378.506123619