Molecule SMILES: COC(C#C)C#CC#C
Rotational constants A, B, C (GHz): 2.40653, 0.89187, 0.66792
Dipole moment mu (Debye): 1.1379
Isotropic polarizability alpha (Bohr^3): 90.06
HOMO energy (Hartree): -0.2534
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.2204
Electronic spatial extent r2 (Bohr^2): 1610.4678
Zero-point vibrational energy (Hartree): 0.107947
Internal energy at 0 K (Hartree): -383.373512
Internal energy at 298.15 K (Hartree): -383.363568
Enthalpy at 298.15 K (Hartree): -383.362624
Free energy at 298.15 K (Hartree): -383.408958
Heat capacity at 298.15 K (cal/mol K): 35.017
Atomization energy at 0 K (kcal/mol): -1589.5549705711
Atomization energy at 298.15 K (kcal/mol): -1596.6483323071
Atomization enthalpy at 298.15 K (kcal/mol): -1604.945256305
Atomization free energy at 298.15 K (kcal/mol): -1489.2846799521