Molecule SMILES: C#CCC1CC1C1CC1
Rotational constants A, B, C (GHz): 4.36992, 0.7613, 0.69497
Dipole moment mu (Debye): 0.813
Isotropic polarizability alpha (Bohr^3): 90
HOMO energy (Hartree): -0.2467
LUMO energy (Hartree): 0.057
HOMO-LUMO gap (Hartree): 0.3037
Electronic spatial extent r2 (Bohr^2): 1658.0795
Zero-point vibrational energy (Hartree): 0.181155
Internal energy at 0 K (Hartree): -349.892175
Internal energy at 298.15 K (Hartree): -349.882654
Enthalpy at 298.15 K (Hartree): -349.88171
Free energy at 298.15 K (Hartree): -349.927385
Heat capacity at 298.15 K (cal/mol K): 35.811
Atomization energy at 0 K (kcal/mol): -2050.6686640591
Atomization energy at 298.15 K (kcal/mol): -2063.3594060751
Atomization enthalpy at 298.15 K (kcal/mol): -2075.214306103
Atomization free energy at 298.15 K (kcal/mol): -1910.3934196721