Molecule SMILES: C#CC12CC3C1CCC23
Rotational constants A, B, C (GHz): 2.65289, 1.70041, 1.34872
Dipole moment mu (Debye): 0.6736
Isotropic polarizability alpha (Bohr^3): 86.27
HOMO energy (Hartree): -0.2501
LUMO energy (Hartree): 0.0455
HOMO-LUMO gap (Hartree): 0.2956
Electronic spatial extent r2 (Bohr^2): 1020.8954
Zero-point vibrational energy (Hartree): 0.160997
Internal energy at 0 K (Hartree): -348.694002
Internal energy at 298.15 K (Hartree): -348.6867
Enthalpy at 298.15 K (Hartree): -348.685756
Free energy at 298.15 K (Hartree): -348.725484
Heat capacity at 298.15 K (cal/mol K): 30.112
Atomization energy at 0 K (kcal/mol): -1926.6559429161
Atomization energy at 298.15 K (kcal/mol): -1938.962021915
Atomization enthalpy at 298.15 K (kcal/mol): -1949.630929933
Atomization free energy at 298.15 K (kcal/mol): -1797.4123067491