Molecule SMILES: OC(C#C)C(=O)CC#C
Rotational constants A, B, C (GHz): 2.02175, 1.29353, 1.01065
Dipole moment mu (Debye): 2.5889
Isotropic polarizability alpha (Bohr^3): 72.28
HOMO energy (Hartree): -0.2608
LUMO energy (Hartree): -0.045
HOMO-LUMO gap (Hartree): 0.2158
Electronic spatial extent r2 (Bohr^2): 1219.2901
Zero-point vibrational energy (Hartree): 0.107786
Internal energy at 0 K (Hartree): -420.562193
Internal energy at 298.15 K (Hartree): -420.552448
Enthalpy at 298.15 K (Hartree): -420.551504
Free energy at 298.15 K (Hartree): -420.59817
Heat capacity at 298.15 K (cal/mol K): 34.69
Atomization energy at 0 K (kcal/mol): -1571.278143437
Atomization energy at 298.15 K (kcal/mol): -1578.495751955
Atomization enthalpy at 298.15 K (kcal/mol): -1586.792675953
Atomization free energy at 298.15 K (kcal/mol): -1471.0850364251