Molecule SMILES: C#CC12CC(C1)C1CC21
Rotational constants A, B, C (GHz): 3.17606, 1.50375, 1.27217
Dipole moment mu (Debye): 0.7753
Isotropic polarizability alpha (Bohr^3): 85.5
HOMO energy (Hartree): -0.2464
LUMO energy (Hartree): 0.0466
HOMO-LUMO gap (Hartree): 0.2931
Electronic spatial extent r2 (Bohr^2): 1044.7545
Zero-point vibrational energy (Hartree): 0.160939
Internal energy at 0 K (Hartree): -348.683047
Internal energy at 298.15 K (Hartree): -348.675865
Enthalpy at 298.15 K (Hartree): -348.674921
Free energy at 298.15 K (Hartree): -348.714228
Heat capacity at 298.15 K (cal/mol K): 30.565
Atomization energy at 0 K (kcal/mol): -1919.781581821
Atomization energy at 298.15 K (kcal/mol): -1932.1629619001
Atomization enthalpy at 298.15 K (kcal/mol): -1942.831869918
Atomization free energy at 298.15 K (kcal/mol): -1790.3490654451