Molecule SMILES: OC1CC2CC2(C1)C#C
Rotational constants A, B, C (GHz): 3.5281, 1.17796, 1.09434
Dipole moment mu (Debye): 2.0536
Isotropic polarizability alpha (Bohr^3): 82.31
HOMO energy (Hartree): -0.2334
LUMO energy (Hartree): 0.0536
HOMO-LUMO gap (Hartree): 0.2869
Electronic spatial extent r2 (Bohr^2): 1169.865
Zero-point vibrational energy (Hartree): 0.159461
Internal energy at 0 K (Hartree): -385.859098
Internal energy at 298.15 K (Hartree): -385.850756
Enthalpy at 298.15 K (Hartree): -385.849812
Free energy at 298.15 K (Hartree): -385.891511
Heat capacity at 298.15 K (cal/mol K): 33.406
Atomization energy at 0 K (kcal/mol): -1893.5793160171
Atomization energy at 298.15 K (kcal/mol): -1905.2321581471
Atomization enthalpy at 298.15 K (kcal/mol): -1915.901066165
Atomization free energy at 298.15 K (kcal/mol): -1764.663867057