Molecule SMILES: CC1CC(C#C)C(C)=C1
Rotational constants A, B, C (GHz): 2.53104, 1.22358, 0.90938
Dipole moment mu (Debye): 0.6283
Isotropic polarizability alpha (Bohr^3): 91.76
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0242
HOMO-LUMO gap (Hartree): 0.2582
Electronic spatial extent r2 (Bohr^2): 1356.306
Zero-point vibrational energy (Hartree): 0.181125
Internal energy at 0 K (Hartree): -349.947959
Internal energy at 298.15 K (Hartree): -349.938338
Enthalpy at 298.15 K (Hartree): -349.937394
Free energy at 298.15 K (Hartree): -349.982183
Heat capacity at 298.15 K (cal/mol K): 36.532
Atomization energy at 0 K (kcal/mol): -2085.6736261151
Atomization energy at 298.15 K (kcal/mol): -2098.3016172311
Atomization enthalpy at 298.15 K (kcal/mol): -2110.156517259
Atomization free energy at 298.15 K (kcal/mol): -1944.7796578541