Molecule SMILES: CC1CC2CCCC=C12
Rotational constants A, B, C (GHz): 3.03293, 1.30142, 0.99796
Dipole moment mu (Debye): 0.2033
Isotropic polarizability alpha (Bohr^3): 92.68
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0319
HOMO-LUMO gap (Hartree): 0.2564
Electronic spatial extent r2 (Bohr^2): 1280.2986
Zero-point vibrational energy (Hartree): 0.208192
Internal energy at 0 K (Hartree): -351.169163
Internal energy at 298.15 K (Hartree): -351.160782
Enthalpy at 298.15 K (Hartree): -351.159838
Free energy at 298.15 K (Hartree): -351.201761
Heat capacity at 298.15 K (cal/mol K): 33.772
Atomization energy at 0 K (kcal/mol): -2224.1385070371
Atomization energy at 298.15 K (kcal/mol): -2239.3217148011
Atomization enthalpy at 298.15 K (kcal/mol): -2252.362606839
Atomization free energy at 298.15 K (kcal/mol): -2068.85324737