Molecule SMILES: CC1CCCC1CC#C
Rotational constants A, B, C (GHz): 2.53815, 1.14383, 0.89616
Dipole moment mu (Debye): 0.8412
Isotropic polarizability alpha (Bohr^3): 90.67
HOMO energy (Hartree): -0.2565
LUMO energy (Hartree): 0.0578
HOMO-LUMO gap (Hartree): 0.3142
Electronic spatial extent r2 (Bohr^2): 1392.5343
Zero-point vibrational energy (Hartree): 0.205855
Internal energy at 0 K (Hartree): -351.14436
Internal energy at 298.15 K (Hartree): -351.134626
Enthalpy at 298.15 K (Hartree): -351.133682
Free energy at 298.15 K (Hartree): -351.179146
Heat capacity at 298.15 K (cal/mol K): 37.016
Atomization energy at 0 K (kcal/mol): -2208.57440131
Atomization energy at 298.15 K (kcal/mol): -2222.9085893971
Atomization enthalpy at 298.15 K (kcal/mol): -2235.949481435
Atomization free energy at 298.15 K (kcal/mol): -2054.6621313351