Molecule SMILES: C#CC#CC=O
Rotational constants A, B, C (GHz): 54.35121, 1.34851, 1.31587
Dipole moment mu (Debye): 3.248
Isotropic polarizability alpha (Bohr^3): 59.66
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): -0.0922
HOMO-LUMO gap (Hartree): 0.1828
Electronic spatial extent r2 (Bohr^2): 801.3233
Zero-point vibrational energy (Hartree): 0.047327
Internal energy at 0 K (Hartree): -266.777425
Internal energy at 298.15 K (Hartree): -266.77129
Enthalpy at 298.15 K (Hartree): -266.770346
Free energy at 298.15 K (Hartree): -266.806816
Heat capacity at 298.15 K (cal/mol K): 20.052
Atomization energy at 0 K (kcal/mol): -927.73440596
Atomization energy at 298.15 K (kcal/mol): -930.996197742
Atomization enthalpy at 298.15 K (kcal/mol): -935.144032232
Atomization free energy at 298.15 K (kcal/mol): -877.787827105