Molecule SMILES: OCC(C#C)C#CC#C
Rotational constants A, B, C (GHz): 3.37873, 0.72698, 0.61558
Dipole moment mu (Debye): 1.011
Isotropic polarizability alpha (Bohr^3): 90.03
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.226
Electronic spatial extent r2 (Bohr^2): 1719.0702
Zero-point vibrational energy (Hartree): 0.109023
Internal energy at 0 K (Hartree): -383.390139
Internal energy at 298.15 K (Hartree): -383.380366
Enthalpy at 298.15 K (Hartree): -383.379422
Free energy at 298.15 K (Hartree): -383.425247
Heat capacity at 298.15 K (cal/mol K): 35.123
Atomization energy at 0 K (kcal/mol): -1599.988562714
Atomization energy at 298.15 K (kcal/mol): -1607.189228489
Atomization enthalpy at 298.15 K (kcal/mol): -1615.486152487
Atomization free energy at 298.15 K (kcal/mol): -1499.5061740531