Molecule SMILES: CC#CC1CCC2CC12
Rotational constants A, B, C (GHz): 3.87819, 0.89092, 0.80229
Dipole moment mu (Debye): 0.0584
Isotropic polarizability alpha (Bohr^3): 91.14
HOMO energy (Hartree): -0.2353
LUMO energy (Hartree): 0.0652
HOMO-LUMO gap (Hartree): 0.3005
Electronic spatial extent r2 (Bohr^2): 1520.877
Zero-point vibrational energy (Hartree): 0.183493
Internal energy at 0 K (Hartree): -349.937845
Internal energy at 298.15 K (Hartree): -349.928745
Enthalpy at 298.15 K (Hartree): -349.927801
Free energy at 298.15 K (Hartree): -349.97333
Heat capacity at 298.15 K (cal/mol K): 33.815
Atomization energy at 0 K (kcal/mol): -2079.327000089
Atomization energy at 298.15 K (kcal/mol): -2092.2819233941
Atomization enthalpy at 298.15 K (kcal/mol): -2104.136823422
Atomization free energy at 298.15 K (kcal/mol): -1939.224320677