Molecule SMILES: OCC1(CC(O)C1)C#C
Rotational constants A, B, C (GHz): 2.502, 1.27821, 1.00668
Dipole moment mu (Debye): 1.7819
Isotropic polarizability alpha (Bohr^3): 77.91
HOMO energy (Hartree): -0.2516
LUMO energy (Hartree): 0.0419
HOMO-LUMO gap (Hartree): 0.2935
Electronic spatial extent r2 (Bohr^2): 1221.9955
Zero-point vibrational energy (Hartree): 0.157052
Internal energy at 0 K (Hartree): -422.972556
Internal energy at 298.15 K (Hartree): -422.96301
Enthalpy at 298.15 K (Hartree): -422.962066
Free energy at 298.15 K (Hartree): -423.006646
Heat capacity at 298.15 K (cal/mol K): 36.175
Atomization energy at 0 K (kcal/mol): -1828.0993793761
Atomization energy at 298.15 K (kcal/mol): -1838.9960731611
Atomization enthalpy at 298.15 K (kcal/mol): -1849.664981179
Atomization free energy at 298.15 K (kcal/mol): -1699.980239337