Molecule SMILES: CC1CC2CC2(C1)C#C
Rotational constants A, B, C (GHz): 3.16747, 1.1581, 0.9853
Dipole moment mu (Debye): 0.9501
Isotropic polarizability alpha (Bohr^3): 89.62
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2838
Electronic spatial extent r2 (Bohr^2): 1288.7811
Zero-point vibrational energy (Hartree): 0.182538
Internal energy at 0 K (Hartree): -349.930236
Internal energy at 298.15 K (Hartree): -349.921428
Enthalpy at 298.15 K (Hartree): -349.920484
Free energy at 298.15 K (Hartree): -349.963368
Heat capacity at 298.15 K (cal/mol K): 34.948
Atomization energy at 0 K (kcal/mol): -2074.552284108
Atomization energy at 298.15 K (kcal/mol): -2087.6904400411
Atomization enthalpy at 298.15 K (kcal/mol): -2099.545340069
Atomization free energy at 298.15 K (kcal/mol): -1932.9730760191