Molecule SMILES: OC(CC#C)C(=O)C#N
Rotational constants A, B, C (GHz): 2.77906, 1.04167, 0.79297
Dipole moment mu (Debye): 1.2686
Isotropic polarizability alpha (Bohr^3): 70.49
HOMO energy (Hartree): -0.2751
LUMO energy (Hartree): -0.1095
HOMO-LUMO gap (Hartree): 0.1656
Electronic spatial extent r2 (Bohr^2): 1345.2752
Zero-point vibrational energy (Hartree): 0.097123
Internal energy at 0 K (Hartree): -436.660646
Internal energy at 298.15 K (Hartree): -436.651148
Enthalpy at 298.15 K (Hartree): -436.650204
Free energy at 298.15 K (Hartree): -436.695863
Heat capacity at 298.15 K (cal/mol K): 32.919
Atomization energy at 0 K (kcal/mol): -1484.4541156701
Atomization energy at 298.15 K (kcal/mol): -1490.9375386581
Atomization enthalpy at 298.15 K (kcal/mol): -1498.641466651
Atomization free energy at 298.15 K (kcal/mol): -1390.161475785