Molecule SMILES: CC#CC1CC2CC2C1
Rotational constants A, B, C (GHz): 3.17341, 0.98703, 0.9483
Dipole moment mu (Debye): 0.0714
Isotropic polarizability alpha (Bohr^3): 90.29
HOMO energy (Hartree): -0.2385
LUMO energy (Hartree): 0.0585
HOMO-LUMO gap (Hartree): 0.297
Electronic spatial extent r2 (Bohr^2): 1394.1008
Zero-point vibrational energy (Hartree): 0.183552
Internal energy at 0 K (Hartree): -349.936524
Internal energy at 298.15 K (Hartree): -349.927477
Enthalpy at 298.15 K (Hartree): -349.926533
Free energy at 298.15 K (Hartree): -349.971656
Heat capacity at 298.15 K (cal/mol K): 33.724
Atomization energy at 0 K (kcal/mol): -2078.4980607001
Atomization energy at 298.15 K (kcal/mol): -2091.4862419821
Atomization enthalpy at 298.15 K (kcal/mol): -2103.34114201
Atomization free energy at 298.15 K (kcal/mol): -1938.1738706111