Molecule SMILES: C#CC(CC1CO1)C#C
Rotational constants A, B, C (GHz): 2.54575, 1.03229, 0.79786
Dipole moment mu (Debye): 1.7274
Isotropic polarizability alpha (Bohr^3): 80.26
HOMO energy (Hartree): -0.2624
LUMO energy (Hartree): 0.0308
HOMO-LUMO gap (Hartree): 0.2932
Electronic spatial extent r2 (Bohr^2): 1421.3606
Zero-point vibrational energy (Hartree): 0.132408
Internal energy at 0 K (Hartree): -384.590346
Internal energy at 298.15 K (Hartree): -384.580814
Enthalpy at 298.15 K (Hartree): -384.57987
Free energy at 298.15 K (Hartree): -384.625446
Heat capacity at 298.15 K (cal/mol K): 34.527
Atomization energy at 0 K (kcal/mol): -1725.2776371631
Atomization energy at 298.15 K (kcal/mol): -1734.4066380951
Atomization enthalpy at 298.15 K (kcal/mol): -1743.889554103
Atomization free energy at 298.15 K (kcal/mol): -1611.4192666581