Molecule SMILES: C#CC1=CCCCCC1
Rotational constants A, B, C (GHz): 3.06166, 1.13601, 0.89842
Dipole moment mu (Debye): 1.021
Isotropic polarizability alpha (Bohr^3): 94.31
HOMO energy (Hartree): -0.2202
LUMO energy (Hartree): -0.016
HOMO-LUMO gap (Hartree): 0.2043
Electronic spatial extent r2 (Bohr^2): 1342.7478
Zero-point vibrational energy (Hartree): 0.183584
Internal energy at 0 K (Hartree): -349.946315
Internal energy at 298.15 K (Hartree): -349.93751
Enthalpy at 298.15 K (Hartree): -349.936566
Free energy at 298.15 K (Hartree): -349.979623
Heat capacity at 298.15 K (cal/mol K): 34.497
Atomization energy at 0 K (kcal/mol): -2084.6420013191
Atomization energy at 298.15 K (kcal/mol): -2097.7820397791
Atomization enthalpy at 298.15 K (kcal/mol): -2109.636939807
Atomization free energy at 298.15 K (kcal/mol): -1943.1732348141