Molecule SMILES: CC1CC=CCCC=C1
Rotational constants A, B, C (GHz): 2.48873, 1.37105, 1.0213
Dipole moment mu (Debye): 0.1199
Isotropic polarizability alpha (Bohr^3): 93.34
HOMO energy (Hartree): -0.2331
LUMO energy (Hartree): 0.0231
HOMO-LUMO gap (Hartree): 0.2562
Electronic spatial extent r2 (Bohr^2): 1277.2207
Zero-point vibrational energy (Hartree): 0.207913
Internal energy at 0 K (Hartree): -351.163973
Internal energy at 298.15 K (Hartree): -351.155125
Enthalpy at 298.15 K (Hartree): -351.154181
Free energy at 298.15 K (Hartree): -351.197194
Heat capacity at 298.15 K (cal/mol K): 35.102
Atomization energy at 0 K (kcal/mol): -2220.881735327
Atomization energy at 298.15 K (kcal/mol): -2235.7718963881
Atomization enthalpy at 298.15 K (kcal/mol): -2248.812788426
Atomization free energy at 298.15 K (kcal/mol): -2065.9874137671