Molecule SMILES: CC1C2CC(C#C)C12
Rotational constants A, B, C (GHz): 3.2292, 1.84968, 1.47107
Dipole moment mu (Debye): 0.7979
Isotropic polarizability alpha (Bohr^3): 77.2
HOMO energy (Hartree): -0.2504
LUMO energy (Hartree): 0.049
HOMO-LUMO gap (Hartree): 0.2994
Electronic spatial extent r2 (Bohr^2): 919.0006
Zero-point vibrational energy (Hartree): 0.153407
Internal energy at 0 K (Hartree): -310.605302
Internal energy at 298.15 K (Hartree): -310.597524
Enthalpy at 298.15 K (Hartree): -310.59658
Free energy at 298.15 K (Hartree): -310.63698
Heat capacity at 298.15 K (cal/mol K): 30.315
Atomization energy at 0 K (kcal/mol): -1774.843945564
Atomization energy at 298.15 K (kcal/mol): -1785.9621500261
Atomization enthalpy at 298.15 K (kcal/mol): -1796.038689548
Atomization free energy at 298.15 K (kcal/mol): -1654.850419566