Molecule SMILES: OCC(O)(C#C)C1CC1
Rotational constants A, B, C (GHz): 2.35518, 1.33374, 1.04195
Dipole moment mu (Debye): 1.6675
Isotropic polarizability alpha (Bohr^3): 77.25
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): 0.0371
HOMO-LUMO gap (Hartree): 0.3014
Electronic spatial extent r2 (Bohr^2): 1215.9514
Zero-point vibrational energy (Hartree): 0.156854
Internal energy at 0 K (Hartree): -422.96926
Internal energy at 298.15 K (Hartree): -422.959628
Enthalpy at 298.15 K (Hartree): -422.958684
Free energy at 298.15 K (Hartree): -423.003483
Heat capacity at 298.15 K (cal/mol K): 36.615
Atomization energy at 0 K (kcal/mol): -1826.0311097121
Atomization energy at 298.15 K (kcal/mol): -1836.873837723
Atomization enthalpy at 298.15 K (kcal/mol): -1847.542745741
Atomization free energy at 298.15 K (kcal/mol): -1697.99542837