Molecule SMILES: O=CC1CC1(C#C)C#C
Rotational constants A, B, C (GHz): 2.23591, 1.26352, 0.97897
Dipole moment mu (Debye): 2.6626
Isotropic polarizability alpha (Bohr^3): 80.82
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): -0.0362
HOMO-LUMO gap (Hartree): 0.2107
Electronic spatial extent r2 (Bohr^2): 1223.0251
Zero-point vibrational energy (Hartree): 0.108342
Internal energy at 0 K (Hartree): -383.412695
Internal energy at 298.15 K (Hartree): -383.403539
Enthalpy at 298.15 K (Hartree): -383.402595
Free energy at 298.15 K (Hartree): -383.44667
Heat capacity at 298.15 K (cal/mol K): 33.623
Atomization energy at 0 K (kcal/mol): -1614.142655718
Atomization energy at 298.15 K (kcal/mol): -1621.730494546
Atomization enthalpy at 298.15 K (kcal/mol): -1630.027418544
Atomization free energy at 298.15 K (kcal/mol): -1512.94929936