Molecule SMILES: CC#CCCCC1CC1
Rotational constants A, B, C (GHz): 5.98593, 0.46276, 0.44415
Dipole moment mu (Debye): 0.1844
Isotropic polarizability alpha (Bohr^3): 96.12
HOMO energy (Hartree): -0.2387
LUMO energy (Hartree): 0.0646
HOMO-LUMO gap (Hartree): 0.3034
Electronic spatial extent r2 (Bohr^2): 2516.4321
Zero-point vibrational energy (Hartree): 0.204086
Internal energy at 0 K (Hartree): -351.126765
Internal energy at 298.15 K (Hartree): -351.115777
Enthalpy at 298.15 K (Hartree): -351.114833
Free energy at 298.15 K (Hartree): -351.165323
Heat capacity at 298.15 K (cal/mol K): 38.369
Atomization energy at 0 K (kcal/mol): -2197.533380455
Atomization energy at 298.15 K (kcal/mol): -2211.0806722561
Atomization enthalpy at 298.15 K (kcal/mol): -2224.121564294
Atomization free energy at 298.15 K (kcal/mol): -2045.9880744281