Molecule SMILES: C#CC1CC11CCCC1
Rotational constants A, B, C (GHz): 3.12364, 1.15606, 0.98332
Dipole moment mu (Debye): 0.9525
Isotropic polarizability alpha (Bohr^3): 89.49
HOMO energy (Hartree): -0.2368
LUMO energy (Hartree): 0.048
HOMO-LUMO gap (Hartree): 0.2848
Electronic spatial extent r2 (Bohr^2): 1282.1491
Zero-point vibrational energy (Hartree): 0.183028
Internal energy at 0 K (Hartree): -349.929621
Internal energy at 298.15 K (Hartree): -349.920893
Enthalpy at 298.15 K (Hartree): -349.919949
Free energy at 298.15 K (Hartree): -349.963624
Heat capacity at 298.15 K (cal/mol K): 34.167
Atomization energy at 0 K (kcal/mol): -2074.166366073
Atomization energy at 298.15 K (kcal/mol): -2087.3547227261
Atomization enthalpy at 298.15 K (kcal/mol): -2099.209622754
Atomization free energy at 298.15 K (kcal/mol): -1933.133718323