Molecule SMILES: COC(C#C)(C#C)C#C
Rotational constants A, B, C (GHz): 1.71525, 1.51501, 1.32689
Dipole moment mu (Debye): 1.2203
Isotropic polarizability alpha (Bohr^3): 79.41
HOMO energy (Hartree): -0.2695
LUMO energy (Hartree): -0.0099
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1120.4804
Zero-point vibrational energy (Hartree): 0.106373
Internal energy at 0 K (Hartree): -383.346839
Internal energy at 298.15 K (Hartree): -383.336778
Enthalpy at 298.15 K (Hartree): -383.335834
Free energy at 298.15 K (Hartree): -383.381359
Heat capacity at 298.15 K (cal/mol K): 36.459
Atomization energy at 0 K (kcal/mol): -1572.817423014
Atomization energy at 298.15 K (kcal/mol): -1579.8373661971
Atomization enthalpy at 298.15 K (kcal/mol): -1588.134290195
Atomization free energy at 298.15 K (kcal/mol): -1471.966059061