Molecule SMILES: C#CC1C2CC3CC2C13
Rotational constants A, B, C (GHz): 4.0708, 1.33859, 1.28134
Dipole moment mu (Debye): 0.6835
Isotropic polarizability alpha (Bohr^3): 84.91
HOMO energy (Hartree): -0.2529
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.3008
Electronic spatial extent r2 (Bohr^2): 1047.2059
Zero-point vibrational energy (Hartree): 0.161554
Internal energy at 0 K (Hartree): -348.6897
Internal energy at 298.15 K (Hartree): -348.682759
Enthalpy at 298.15 K (Hartree): -348.681814
Free energy at 298.15 K (Hartree): -348.720784
Heat capacity at 298.15 K (cal/mol K): 29.301
Atomization energy at 0 K (kcal/mol): -1923.9563991981
Atomization energy at 298.15 K (kcal/mol): -1936.489008946
Atomization enthalpy at 298.15 K (kcal/mol): -1947.157289455
Atomization free energy at 298.15 K (kcal/mol): -1794.463014449