Molecule SMILES: C#CC1OC(C=C1)C#C
Rotational constants A, B, C (GHz): 4.93226, 0.98765, 0.88954
Dipole moment mu (Debye): 1.7755
Isotropic polarizability alpha (Bohr^3): 79.74
HOMO energy (Hartree): -0.2589
LUMO energy (Hartree): -0.003
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1271.607
Zero-point vibrational energy (Hartree): 0.110087
Internal energy at 0 K (Hartree): -383.408688
Internal energy at 298.15 K (Hartree): -383.400227
Enthalpy at 298.15 K (Hartree): -383.399283
Free energy at 298.15 K (Hartree): -383.442425
Heat capacity at 298.15 K (cal/mol K): 31.409
Atomization energy at 0 K (kcal/mol): -1611.628227155
Atomization energy at 298.15 K (kcal/mol): -1619.652184738
Atomization enthalpy at 298.15 K (kcal/mol): -1627.949108736
Atomization free energy at 298.15 K (kcal/mol): -1510.285523655