Molecule SMILES: C#CC1C2CC1(O2)C#C
Rotational constants A, B, C (GHz): 2.44482, 1.51652, 1.10385
Dipole moment mu (Debye): 1.6151
Isotropic polarizability alpha (Bohr^3): 79.15
HOMO energy (Hartree): -0.247
LUMO energy (Hartree): 0.0067
HOMO-LUMO gap (Hartree): 0.2538
Electronic spatial extent r2 (Bohr^2): 1094.5494
Zero-point vibrational energy (Hartree): 0.109905
Internal energy at 0 K (Hartree): -383.346069
Internal energy at 298.15 K (Hartree): -383.338086
Enthalpy at 298.15 K (Hartree): -383.337142
Free energy at 298.15 K (Hartree): -383.378482
Heat capacity at 298.15 K (cal/mol K): 31.081
Atomization energy at 0 K (kcal/mol): -1572.3342410841
Atomization energy at 298.15 K (kcal/mol): -1580.6581479691
Atomization enthalpy at 298.15 K (kcal/mol): -1588.955071967
Atomization free energy at 298.15 K (kcal/mol): -1470.1607156681