Molecule SMILES: C#CC1CC2C3CC2C13
Rotational constants A, B, C (GHz): 3.95926, 1.2925, 1.1704
Dipole moment mu (Debye): 0.7479
Isotropic polarizability alpha (Bohr^3): 85.14
HOMO energy (Hartree): -0.2533
LUMO energy (Hartree): 0.0576
HOMO-LUMO gap (Hartree): 0.3109
Electronic spatial extent r2 (Bohr^2): 1100.897
Zero-point vibrational energy (Hartree): 0.161036
Internal energy at 0 K (Hartree): -348.686709
Internal energy at 298.15 K (Hartree): -348.67951
Enthalpy at 298.15 K (Hartree): -348.678565
Free energy at 298.15 K (Hartree): -348.718272
Heat capacity at 298.15 K (cal/mol K): 29.648
Atomization energy at 0 K (kcal/mol): -1922.0795197791
Atomization energy at 298.15 K (kcal/mol): -1934.4502322051
Atomization enthalpy at 298.15 K (kcal/mol): -1945.118512714
Atomization free energy at 298.15 K (kcal/mol): -1792.8867118411