Molecule SMILES: CC#CC1CC2CC12
Rotational constants A, B, C (GHz): 5.16918, 1.10882, 1.0369
Dipole moment mu (Debye): 0.0821
Isotropic polarizability alpha (Bohr^3): 80.62
HOMO energy (Hartree): -0.2377
LUMO energy (Hartree): 0.0565
HOMO-LUMO gap (Hartree): 0.2942
Electronic spatial extent r2 (Bohr^2): 1204.515
Zero-point vibrational energy (Hartree): 0.153641
Internal energy at 0 K (Hartree): -310.61643
Internal energy at 298.15 K (Hartree): -310.608218
Enthalpy at 298.15 K (Hartree): -310.607274
Free energy at 298.15 K (Hartree): -310.650305
Heat capacity at 298.15 K (cal/mol K): 29.762
Atomization energy at 0 K (kcal/mol): -1781.826865716
Atomization energy at 298.15 K (kcal/mol): -1792.6727312721
Atomization enthalpy at 298.15 K (kcal/mol): -1802.749270794
Atomization free energy at 298.15 K (kcal/mol): -1663.211976991