Molecule SMILES: C#CC12CC1C1CC1C2
Rotational constants A, B, C (GHz): 3.96094, 1.26392, 1.13221
Dipole moment mu (Debye): 0.9135
Isotropic polarizability alpha (Bohr^3): 85.53
HOMO energy (Hartree): -0.229
LUMO energy (Hartree): 0.0467
HOMO-LUMO gap (Hartree): 0.2757
Electronic spatial extent r2 (Bohr^2): 1123.6174
Zero-point vibrational energy (Hartree): 0.160141
Internal energy at 0 K (Hartree): -348.703844
Internal energy at 298.15 K (Hartree): -348.69615
Enthalpy at 298.15 K (Hartree): -348.695206
Free energy at 298.15 K (Hartree): -348.735583
Heat capacity at 298.15 K (cal/mol K): 31.712
Atomization energy at 0 K (kcal/mol): -1932.831886494
Atomization energy at 298.15 K (kcal/mol): -1944.8919819651
Atomization enthalpy at 298.15 K (kcal/mol): -1955.560889983
Atomization free energy at 298.15 K (kcal/mol): -1803.7495201401