Molecule SMILES: CC(CC#N)C(=O)C#C
Rotational constants A, B, C (GHz): 3.72208, 0.86997, 0.76494
Dipole moment mu (Debye): 3.9712
Isotropic polarizability alpha (Bohr^3): 76.44
HOMO energy (Hartree): -0.2817
LUMO energy (Hartree): -0.0754
HOMO-LUMO gap (Hartree): 0.2063
Electronic spatial extent r2 (Bohr^2): 1435.4721
Zero-point vibrational energy (Hartree): 0.121175
Internal energy at 0 K (Hartree): -400.747072
Internal energy at 298.15 K (Hartree): -400.737294
Enthalpy at 298.15 K (Hartree): -400.736349
Free energy at 298.15 K (Hartree): -400.782609
Heat capacity at 298.15 K (cal/mol K): 34.049
Atomization energy at 0 K (kcal/mol): -1675.020441353
Atomization energy at 298.15 K (kcal/mol): -1683.1058948181
Atomization enthalpy at 298.15 K (kcal/mol): -1691.995187312
Atomization free energy at 298.15 K (kcal/mol): -1567.813666248