Molecule SMILES: C#CC(C1CO1)C1CO1
Rotational constants A, B, C (GHz): 2.41517, 1.31526, 0.93817
Dipole moment mu (Debye): 2.0804
Isotropic polarizability alpha (Bohr^3): 73.8
HOMO energy (Hartree): -0.2618
LUMO energy (Hartree): 0.0404
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 1241.4804
Zero-point vibrational energy (Hartree): 0.133428
Internal energy at 0 K (Hartree): -421.735273
Internal energy at 298.15 K (Hartree): -421.726371
Enthalpy at 298.15 K (Hartree): -421.725427
Free energy at 298.15 K (Hartree): -421.769642
Heat capacity at 298.15 K (cal/mol K): 32.174
Atomization energy at 0 K (kcal/mol): -1679.5447812431
Atomization energy at 298.15 K (kcal/mol): -1689.068485336
Atomization enthalpy at 298.15 K (kcal/mol): -1698.5514013441
Atomization free energy at 298.15 K (kcal/mol): -1564.971677987