Molecule SMILES: CC#CC(O)C#CC#N
Rotational constants A, B, C (GHz): 2.68845, 0.69108, 0.5659
Dipole moment mu (Debye): 5.0415
Isotropic polarizability alpha (Bohr^3): 85.35
HOMO energy (Hartree): -0.2759
LUMO energy (Hartree): -0.054
HOMO-LUMO gap (Hartree): 0.2219
Electronic spatial extent r2 (Bohr^2): 1859.4531
Zero-point vibrational energy (Hartree): 0.098246
Internal energy at 0 K (Hartree): -399.497275
Internal energy at 298.15 K (Hartree): -399.487236
Enthalpy at 298.15 K (Hartree): -399.486292
Free energy at 298.15 K (Hartree): -399.534791
Heat capacity at 298.15 K (cal/mol K): 33.291
Atomization energy at 0 K (kcal/mol): -1518.6131955941
Atomization energy at 298.15 K (kcal/mol): -1524.757763722
Atomization enthalpy at 298.15 K (kcal/mol): -1532.461691715
Atomization free energy at 298.15 K (kcal/mol): -1426.019222572