Molecule SMILES: OCC1CC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.14229, 1.30484, 1.09417
Dipole moment mu (Debye): 1.4208
Isotropic polarizability alpha (Bohr^3): 81.78
HOMO energy (Hartree): -0.2429
LUMO energy (Hartree): 0.0205
HOMO-LUMO gap (Hartree): 0.2635
Electronic spatial extent r2 (Bohr^2): 1198.7475
Zero-point vibrational energy (Hartree): 0.132607
Internal energy at 0 K (Hartree): -384.600447
Internal energy at 298.15 K (Hartree): -384.590886
Enthalpy at 298.15 K (Hartree): -384.589942
Free energy at 298.15 K (Hartree): -384.634682
Heat capacity at 298.15 K (cal/mol K): 35.822
Atomization energy at 0 K (kcal/mol): -1731.616105572
Atomization energy at 298.15 K (kcal/mol): -1740.7269087431
Atomization enthalpy at 298.15 K (kcal/mol): -1750.209824751
Atomization free energy at 298.15 K (kcal/mol): -1617.2149397821