Molecule SMILES: C#CCC(=O)C#CC#N
Rotational constants A, B, C (GHz): 7.85208, 0.58933, 0.55001
Dipole moment mu (Debye): 3.2368
Isotropic polarizability alpha (Bohr^3): 82.85
HOMO energy (Hartree): -0.2851
LUMO energy (Hartree): -0.1109
HOMO-LUMO gap (Hartree): 0.1742
Electronic spatial extent r2 (Bohr^2): 1824.5258
Zero-point vibrational energy (Hartree): 0.074241
Internal energy at 0 K (Hartree): -398.304051
Internal energy at 298.15 K (Hartree): -398.294939
Enthalpy at 298.15 K (Hartree): -398.293995
Free energy at 298.15 K (Hartree): -398.339242
Heat capacity at 298.15 K (cal/mol K): 30.791
Atomization energy at 0 K (kcal/mol): -1397.7060164921
Atomization energy at 298.15 K (kcal/mol): -1402.655179975
Atomization enthalpy at 298.15 K (kcal/mol): -1409.173115958
Atomization free energy at 298.15 K (kcal/mol): -1317.0240468171