Molecule SMILES: CC(CC=O)(C#C)C#N
Rotational constants A, B, C (GHz): 2.24647, 1.18187, 0.96433
Dipole moment mu (Debye): 3.2503
Isotropic polarizability alpha (Bohr^3): 75.65
HOMO energy (Hartree): -0.2664
LUMO energy (Hartree): -0.0445
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1255.6283
Zero-point vibrational energy (Hartree): 0.120045
Internal energy at 0 K (Hartree): -400.730167
Internal energy at 298.15 K (Hartree): -400.72021
Enthalpy at 298.15 K (Hartree): -400.719266
Free energy at 298.15 K (Hartree): -400.76551
Heat capacity at 298.15 K (cal/mol K): 34.872
Atomization energy at 0 K (kcal/mol): -1664.4124017081
Atomization energy at 298.15 K (kcal/mol): -1672.385531062
Atomization enthalpy at 298.15 K (kcal/mol): -1681.275451065
Atomization free energy at 298.15 K (kcal/mol): -1557.083889857