Molecule SMILES: OC(C#C)(C#C)C1CO1
Rotational constants A, B, C (GHz): 2.05111, 1.59853, 1.1312
Dipole moment mu (Debye): 1.7156
Isotropic polarizability alpha (Bohr^3): 72.72
HOMO energy (Hartree): -0.2713
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2762
Electronic spatial extent r2 (Bohr^2): 1103.5999
Zero-point vibrational energy (Hartree): 0.108242
Internal energy at 0 K (Hartree): -420.512935
Internal energy at 298.15 K (Hartree): -420.503801
Enthalpy at 298.15 K (Hartree): -420.502857
Free energy at 298.15 K (Hartree): -420.546629
Heat capacity at 298.15 K (cal/mol K): 34.015
Atomization energy at 0 K (kcal/mol): -1540.3683051151
Atomization energy at 298.15 K (kcal/mol): -1547.9693216321
Atomization enthalpy at 298.15 K (kcal/mol): -1556.26624563
Atomization free energy at 298.15 K (kcal/mol): -1438.742595056