Molecule SMILES: C#CCC12C3CC1CC23
Rotational constants A, B, C (GHz): 3.54164, 1.21, 1.11453
Dipole moment mu (Debye): 0.4744
Isotropic polarizability alpha (Bohr^3): 84.19
HOMO energy (Hartree): -0.2418
LUMO energy (Hartree): 0.0558
HOMO-LUMO gap (Hartree): 0.2976
Electronic spatial extent r2 (Bohr^2): 1161.9601
Zero-point vibrational energy (Hartree): 0.159461
Internal energy at 0 K (Hartree): -348.670186
Internal energy at 298.15 K (Hartree): -348.662249
Enthalpy at 298.15 K (Hartree): -348.661305
Free energy at 298.15 K (Hartree): -348.702951
Heat capacity at 298.15 K (cal/mol K): 31.337
Atomization energy at 0 K (kcal/mol): -1911.711188572
Atomization energy at 298.15 K (kcal/mol): -1923.618799356
Atomization enthalpy at 298.15 K (kcal/mol): -1934.287707374
Atomization free energy at 298.15 K (kcal/mol): -1783.272646452