Molecule SMILES: C#CC(=O)C1(CC1)C#N
Rotational constants A, B, C (GHz): 2.18938, 1.69374, 1.031
Dipole moment mu (Debye): 1.2568
Isotropic polarizability alpha (Bohr^3): 74.58
HOMO energy (Hartree): -0.2854
LUMO energy (Hartree): -0.0793
HOMO-LUMO gap (Hartree): 0.2061
Electronic spatial extent r2 (Bohr^2): 1102.2028
Zero-point vibrational energy (Hartree): 0.098797
Internal energy at 0 K (Hartree): -399.527531
Internal energy at 298.15 K (Hartree): -399.518895
Enthalpy at 298.15 K (Hartree): -399.517951
Free energy at 298.15 K (Hartree): -399.561389
Heat capacity at 298.15 K (cal/mol K): 31.034
Atomization energy at 0 K (kcal/mol): -1537.5991078981
Atomization energy at 298.15 K (kcal/mol): -1544.6240711531
Atomization enthalpy at 298.15 K (kcal/mol): -1552.327999146
Atomization free energy at 298.15 K (kcal/mol): -1442.709706954