Molecule SMILES: CC#CC1CCCCC1
Rotational constants A, B, C (GHz): 4.06403, 0.76968, 0.68144
Dipole moment mu (Debye): 0.0992
Isotropic polarizability alpha (Bohr^3): 95.33
HOMO energy (Hartree): -0.2376
LUMO energy (Hartree): 0.0673
HOMO-LUMO gap (Hartree): 0.305
Electronic spatial extent r2 (Bohr^2): 1741.779
Zero-point vibrational energy (Hartree): 0.207079
Internal energy at 0 K (Hartree): -351.164643
Internal energy at 298.15 K (Hartree): -351.154938
Enthalpy at 298.15 K (Hartree): -351.153994
Free energy at 298.15 K (Hartree): -351.20078
Heat capacity at 298.15 K (cal/mol K): 35.978
Atomization energy at 0 K (kcal/mol): -2221.3021663571
Atomization energy at 298.15 K (kcal/mol): -2235.6545522051
Atomization enthalpy at 298.15 K (kcal/mol): -2248.695444243
Atomization free energy at 298.15 K (kcal/mol): -2068.2376610411