Molecule SMILES: CC(=O)C#CC#CC#N
Rotational constants A, B, C (GHz): 10.15185, 0.46174, 0.44286
Dipole moment mu (Debye): 3.9413
Isotropic polarizability alpha (Bohr^3): 100.93
HOMO energy (Hartree): -0.2825
LUMO energy (Hartree): -0.1169
HOMO-LUMO gap (Hartree): 0.1657
Electronic spatial extent r2 (Bohr^2): 2253.2081
Zero-point vibrational energy (Hartree): 0.07541
Internal energy at 0 K (Hartree): -398.330093
Internal energy at 298.15 K (Hartree): -398.320998
Enthalpy at 298.15 K (Hartree): -398.320054
Free energy at 298.15 K (Hartree): -398.365338
Heat capacity at 298.15 K (cal/mol K): 30.171
Atomization energy at 0 K (kcal/mol): -1414.04760587
Atomization energy at 298.15 K (kcal/mol): -1419.007437006
Atomization enthalpy at 298.15 K (kcal/mol): -1425.525372989
Atomization free energy at 298.15 K (kcal/mol): -1333.399521681