Molecule SMILES: CC1CCC2C(C#C)C12
Rotational constants A, B, C (GHz): 2.04497, 1.65625, 1.34672
Dipole moment mu (Debye): 0.8735
Isotropic polarizability alpha (Bohr^3): 87.68
HOMO energy (Hartree): -0.238
LUMO energy (Hartree): 0.0485
HOMO-LUMO gap (Hartree): 0.2865
Electronic spatial extent r2 (Bohr^2): 1104.7735
Zero-point vibrational energy (Hartree): 0.18335
Internal energy at 0 K (Hartree): -349.930119
Internal energy at 298.15 K (Hartree): -349.921512
Enthalpy at 298.15 K (Hartree): -349.920568
Free energy at 298.15 K (Hartree): -349.962871
Heat capacity at 298.15 K (cal/mol K): 34.259
Atomization energy at 0 K (kcal/mol): -2074.478865555
Atomization energy at 298.15 K (kcal/mol): -2087.7431507971
Atomization enthalpy at 298.15 K (kcal/mol): -2099.598050825
Atomization free energy at 298.15 K (kcal/mol): -1932.6612040461