Molecule SMILES: COCC(C#C)C#CC
Rotational constants A, B, C (GHz): 2.38477, 0.81798, 0.6346
Dipole moment mu (Debye): 1.6469
Isotropic polarizability alpha (Bohr^3): 87.35
HOMO energy (Hartree): -0.2489
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2907
Electronic spatial extent r2 (Bohr^2): 1795.8037
Zero-point vibrational energy (Hartree): 0.154757
Internal energy at 0 K (Hartree): -385.815142
Internal energy at 298.15 K (Hartree): -385.80386
Enthalpy at 298.15 K (Hartree): -385.802916
Free energy at 298.15 K (Hartree): -385.854008
Heat capacity at 298.15 K (cal/mol K): 37.938
Atomization energy at 0 K (kcal/mol): -1865.996530413
Atomization energy at 298.15 K (kcal/mol): -1875.8044960831
Atomization enthalpy at 298.15 K (kcal/mol): -1886.473404101
Atomization free energy at 298.15 K (kcal/mol): -1741.1303970301