Molecule SMILES: CC#CC1(CCO1)C#C
Rotational constants A, B, C (GHz): 2.33054, 1.1403, 0.87027
Dipole moment mu (Debye): 1.9416
Isotropic polarizability alpha (Bohr^3): 84.56
HOMO energy (Hartree): -0.2487
LUMO energy (Hartree): 0.0036
HOMO-LUMO gap (Hartree): 0.2522
Electronic spatial extent r2 (Bohr^2): 1389.6477
Zero-point vibrational energy (Hartree): 0.132535
Internal energy at 0 K (Hartree): -384.603657
Internal energy at 298.15 K (Hartree): -384.593755
Enthalpy at 298.15 K (Hartree): -384.592811
Free energy at 298.15 K (Hartree): -384.640651
Heat capacity at 298.15 K (cal/mol K): 34.327
Atomization energy at 0 K (kcal/mol): -1733.6304094621
Atomization energy at 298.15 K (kcal/mol): -1742.5272320641
Atomization enthalpy at 298.15 K (kcal/mol): -1752.010148072
Atomization free energy at 298.15 K (kcal/mol): -1620.9605410031