Molecule SMILES: C#CC1CC2(CC12)C#C
Rotational constants A, B, C (GHz): 5.57361, 0.95485, 0.89749
Dipole moment mu (Debye): 0.2729
Isotropic polarizability alpha (Bohr^3): 87.47
HOMO energy (Hartree): -0.237
LUMO energy (Hartree): 0.0251
HOMO-LUMO gap (Hartree): 0.2621
Electronic spatial extent r2 (Bohr^2): 1290.4742
Zero-point vibrational energy (Hartree): 0.134024
Internal energy at 0 K (Hartree): -347.459515
Internal energy at 298.15 K (Hartree): -347.45099
Enthalpy at 298.15 K (Hartree): -347.450045
Free energy at 298.15 K (Hartree): -347.492456
Heat capacity at 298.15 K (cal/mol K): 33.12
Atomization energy at 0 K (kcal/mol): -1779.8558599471
Atomization energy at 298.15 K (kcal/mol): -1789.6173899511
Atomization enthalpy at 298.15 K (kcal/mol): -1799.09967845
Atomization free energy at 298.15 K (kcal/mol): -1664.8987211831