Molecule SMILES: CC(CC#C)C(=O)C#N
Rotational constants A, B, C (GHz): 3.69443, 0.86861, 0.76359
Dipole moment mu (Debye): 3.0879
Isotropic polarizability alpha (Bohr^3): 76.13
HOMO energy (Hartree): -0.2778
LUMO energy (Hartree): -0.0909
HOMO-LUMO gap (Hartree): 0.1869
Electronic spatial extent r2 (Bohr^2): 1442.1343
Zero-point vibrational energy (Hartree): 0.120812
Internal energy at 0 K (Hartree): -400.738782
Internal energy at 298.15 K (Hartree): -400.728927
Enthalpy at 298.15 K (Hartree): -400.727983
Free energy at 298.15 K (Hartree): -400.774306
Heat capacity at 298.15 K (cal/mol K): 34.359
Atomization energy at 0 K (kcal/mol): -1669.8183917431
Atomization energy at 298.15 K (kcal/mol): -1677.8555270151
Atomization enthalpy at 298.15 K (kcal/mol): -1686.745447018
Atomization free energy at 298.15 K (kcal/mol): -1562.6034590211