Molecule SMILES: C#CC1(CO1)C#C
Rotational constants A, B, C (GHz): 3.76122, 2.59832, 1.70992
Dipole moment mu (Debye): 1.686
Isotropic polarizability alpha (Bohr^3): 59.38
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0069
HOMO-LUMO gap (Hartree): 0.2583
Electronic spatial extent r2 (Bohr^2): 704.2482
Zero-point vibrational energy (Hartree): 0.075031
Internal energy at 0 K (Hartree): -306.012858
Internal energy at 298.15 K (Hartree): -306.005974
Enthalpy at 298.15 K (Hartree): -306.00503
Free energy at 298.15 K (Hartree): -306.043396
Heat capacity at 298.15 K (cal/mol K): 25.208
Atomization energy at 0 K (kcal/mol): -1171.280061495
Atomization energy at 298.15 K (kcal/mol): -1176.738134777
Atomization enthalpy at 298.15 K (kcal/mol): -1182.664329773
Atomization free energy at 298.15 K (kcal/mol): -1099.555155286