Molecule SMILES: C#CC1C2CC(C#C)C12
Rotational constants A, B, C (GHz): 2.11839, 1.79394, 1.19389
Dipole moment mu (Debye): 1.2059
Isotropic polarizability alpha (Bohr^3): 83.05
HOMO energy (Hartree): -0.2399
LUMO energy (Hartree): 0.0399
HOMO-LUMO gap (Hartree): 0.2798
Electronic spatial extent r2 (Bohr^2): 1068.596
Zero-point vibrational energy (Hartree): 0.134406
Internal energy at 0 K (Hartree): -347.451707
Internal energy at 298.15 K (Hartree): -347.443347
Enthalpy at 298.15 K (Hartree): -347.442403
Free energy at 298.15 K (Hartree): -347.484453
Heat capacity at 298.15 K (cal/mol K): 32.565
Atomization energy at 0 K (kcal/mol): -1774.956269675
Atomization energy at 298.15 K (kcal/mol): -1784.8213386641
Atomization enthalpy at 298.15 K (kcal/mol): -1794.304254672
Atomization free energy at 298.15 K (kcal/mol): -1659.876766656