Molecule SMILES: OC1CC(C#C)C1C#C
Rotational constants A, B, C (GHz): 2.48011, 1.38892, 1.01696
Dipole moment mu (Debye): 0.8266
Isotropic polarizability alpha (Bohr^3): 79.79
HOMO energy (Hartree): -0.256
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2862
Electronic spatial extent r2 (Bohr^2): 1173.1337
Zero-point vibrational energy (Hartree): 0.133408
Internal energy at 0 K (Hartree): -384.607639
Internal energy at 298.15 K (Hartree): -384.598569
Enthalpy at 298.15 K (Hartree): -384.597625
Free energy at 298.15 K (Hartree): -384.641311
Heat capacity at 298.15 K (cal/mol K): 34.502
Atomization energy at 0 K (kcal/mol): -1736.1291503001
Atomization energy at 298.15 K (kcal/mol): -1745.54806039
Atomization enthalpy at 298.15 K (kcal/mol): -1755.030976398
Atomization free energy at 298.15 K (kcal/mol): -1621.374696943