Molecule SMILES: C#CC1C2C3CC3C12
Rotational constants A, B, C (GHz): 4.00488, 1.90165, 1.57879
Dipole moment mu (Debye): 0.9897
Isotropic polarizability alpha (Bohr^3): 73.97
HOMO energy (Hartree): -0.2137
LUMO energy (Hartree): 0.0418
HOMO-LUMO gap (Hartree): 0.2554
Electronic spatial extent r2 (Bohr^2): 837.6115
Zero-point vibrational energy (Hartree): 0.130192
Internal energy at 0 K (Hartree): -309.351509
Internal energy at 298.15 K (Hartree): -309.344766
Enthalpy at 298.15 K (Hartree): -309.343822
Free energy at 298.15 K (Hartree): -309.38203
Heat capacity at 298.15 K (cal/mol K): 27.455
Atomization energy at 0 K (kcal/mol): -1615.9291738411
Atomization energy at 298.15 K (kcal/mol): -1625.9197446301
Atomization enthalpy at 298.15 K (kcal/mol): -1634.810292142
Atomization free energy at 298.15 K (kcal/mol): -1508.580581702