Molecule SMILES: OC(C#N)C(C=O)C#C
Rotational constants A, B, C (GHz): 2.59962, 1.21661, 1.06707
Dipole moment mu (Debye): 4.572
Isotropic polarizability alpha (Bohr^3): 68.55
HOMO energy (Hartree): -0.28
LUMO energy (Hartree): -0.0634
HOMO-LUMO gap (Hartree): 0.2166
Electronic spatial extent r2 (Bohr^2): 1145.3272
Zero-point vibrational energy (Hartree): 0.09765
Internal energy at 0 K (Hartree): -436.657389
Internal energy at 298.15 K (Hartree): -436.64816
Enthalpy at 298.15 K (Hartree): -436.647215
Free energy at 298.15 K (Hartree): -436.691826
Heat capacity at 298.15 K (cal/mol K): 32.329
Atomization energy at 0 K (kcal/mol): -1482.4103188571
Atomization energy at 298.15 K (kcal/mol): -1489.0625417661
Atomization enthalpy at 298.15 K (kcal/mol): -1496.7658422501
Atomization free energy at 298.15 K (kcal/mol): -1387.628221952