Molecule SMILES: C(CC(=O)C=O)C#N
Rotational constants A, B, C (GHz): 4.64169, 0.98078, 0.81771
Dipole moment mu (Debye): 3.1455
Isotropic polarizability alpha (Bohr^3): 59.69
HOMO energy (Hartree): -0.2721
LUMO energy (Hartree): -0.114
HOMO-LUMO gap (Hartree): 0.158
Electronic spatial extent r2 (Bohr^2): 1265.6293
Zero-point vibrational energy (Hartree): 0.092883
Internal energy at 0 K (Hartree): -398.632483
Internal energy at 298.15 K (Hartree): -398.624086
Enthalpy at 298.15 K (Hartree): -398.623142
Free energy at 298.15 K (Hartree): -398.666843
Heat capacity at 298.15 K (cal/mol K): 27.62
Atomization energy at 0 K (kcal/mol): -1370.629630651
Atomization energy at 298.15 K (kcal/mol): -1376.914760795
Atomization enthalpy at 298.15 K (kcal/mol): -1384.026320292
Atomization free energy at 298.15 K (kcal/mol): -1284.926333958