Molecule SMILES: CC#CC(=O)C(C)C#N
Rotational constants A, B, C (GHz): 3.80727, 0.79537, 0.70946
Dipole moment mu (Debye): 7.1925
Isotropic polarizability alpha (Bohr^3): 80.87
HOMO energy (Hartree): -0.2757
LUMO energy (Hartree): -0.0685
HOMO-LUMO gap (Hartree): 0.2072
Electronic spatial extent r2 (Bohr^2): 1587.1738
Zero-point vibrational energy (Hartree): 0.120899
Internal energy at 0 K (Hartree): -400.755621
Internal energy at 298.15 K (Hartree): -400.745195
Enthalpy at 298.15 K (Hartree): -400.744251
Free energy at 298.15 K (Hartree): -400.79389
Heat capacity at 298.15 K (cal/mol K): 34.377
Atomization energy at 0 K (kcal/mol): -1680.3850157941
Atomization energy at 298.15 K (kcal/mol): -1688.0638434271
Atomization enthalpy at 298.15 K (kcal/mol): -1696.95376343
Atomization free energy at 298.15 K (kcal/mol): -1574.892595277