Molecule SMILES: OC(CC#C)C#CC#C
Rotational constants A, B, C (GHz): 6.20143, 0.59862, 0.55741
Dipole moment mu (Debye): 1.4561
Isotropic polarizability alpha (Bohr^3): 91.17
HOMO energy (Hartree): -0.2523
LUMO energy (Hartree): -0.0294
HOMO-LUMO gap (Hartree): 0.2229
Electronic spatial extent r2 (Bohr^2): 1871.7051
Zero-point vibrational energy (Hartree): 0.108196
Internal energy at 0 K (Hartree): -383.392296
Internal energy at 298.15 K (Hartree): -383.382313
Enthalpy at 298.15 K (Hartree): -383.381369
Free energy at 298.15 K (Hartree): -383.427698
Heat capacity at 298.15 K (cal/mol K): 35.637
Atomization energy at 0 K (kcal/mol): -1601.342099627
Atomization energy at 298.15 K (kcal/mol): -1608.4109885121
Atomization enthalpy at 298.15 K (kcal/mol): -1616.70791251
Atomization free energy at 298.15 K (kcal/mol): -1501.044198612