Molecule SMILES: C#CC12CC1CCCC2
Rotational constants A, B, C (GHz): 2.96844, 1.27916, 1.10418
Dipole moment mu (Debye): 1.0067
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2345
LUMO energy (Hartree): 0.0551
HOMO-LUMO gap (Hartree): 0.2896
Electronic spatial extent r2 (Bohr^2): 1196.9906
Zero-point vibrational energy (Hartree): 0.184099
Internal energy at 0 K (Hartree): -349.931591
Internal energy at 298.15 K (Hartree): -349.923233
Enthalpy at 298.15 K (Hartree): -349.922289
Free energy at 298.15 K (Hartree): -349.964089
Heat capacity at 298.15 K (cal/mol K): 33.79
Atomization energy at 0 K (kcal/mol): -2075.4025588031
Atomization energy at 298.15 K (kcal/mol): -2088.8230937861
Atomization enthalpy at 298.15 K (kcal/mol): -2100.677993814
Atomization free energy at 298.15 K (kcal/mol): -1933.4255100081