Molecule SMILES: CC1CCC1CC#C
Rotational constants A, B, C (GHz): 3.93809, 1.26314, 1.04723
Dipole moment mu (Debye): 0.8461
Isotropic polarizability alpha (Bohr^3): 80.65
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0583
HOMO-LUMO gap (Hartree): 0.3145
Electronic spatial extent r2 (Bohr^2): 1170.6428
Zero-point vibrational energy (Hartree): 0.175946
Internal energy at 0 K (Hartree): -311.830506
Internal energy at 298.15 K (Hartree): -311.821716
Enthalpy at 298.15 K (Hartree): -311.820772
Free energy at 298.15 K (Hartree): -311.86377
Heat capacity at 298.15 K (cal/mol K): 33.064
Atomization energy at 0 K (kcal/mol): -1915.818862486
Atomization energy at 298.15 K (kcal/mol): -1928.079133328
Atomization enthalpy at 298.15 K (kcal/mol): -1939.34166486
Atomization free energy at 298.15 K (kcal/mol): -1783.44960399