Molecule SMILES: CC1(CC1)C#CC#C
Rotational constants A, B, C (GHz): 5.5988, 0.9368, 0.86143
Dipole moment mu (Debye): 1.4655
Isotropic polarizability alpha (Bohr^3): 89.52
HOMO energy (Hartree): -0.228
LUMO energy (Hartree): -0.0095
HOMO-LUMO gap (Hartree): 0.2185
Electronic spatial extent r2 (Bohr^2): 1335.2425
Zero-point vibrational energy (Hartree): 0.128242
Internal energy at 0 K (Hartree): -309.409039
Internal energy at 298.15 K (Hartree): -309.400482
Enthalpy at 298.15 K (Hartree): -309.399537
Free energy at 298.15 K (Hartree): -309.441979
Heat capacity at 298.15 K (cal/mol K): 31.771
Atomization energy at 0 K (kcal/mol): -1652.029766611
Atomization energy at 298.15 K (kcal/mol): -1660.8820360741
Atomization enthalpy at 298.15 K (kcal/mol): -1669.771956077
Atomization free energy at 298.15 K (kcal/mol): -1546.199118743