Molecule SMILES: CC1CC2C=CCCC12
Rotational constants A, B, C (GHz): 2.97979, 1.35983, 1.05782
Dipole moment mu (Debye): 0.2934
Isotropic polarizability alpha (Bohr^3): 90.84
HOMO energy (Hartree): -0.2316
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2615
Electronic spatial extent r2 (Bohr^2): 1226.8359
Zero-point vibrational energy (Hartree): 0.208459
Internal energy at 0 K (Hartree): -351.168807
Internal energy at 298.15 K (Hartree): -351.160532
Enthalpy at 298.15 K (Hartree): -351.159588
Free energy at 298.15 K (Hartree): -351.201301
Heat capacity at 298.15 K (cal/mol K): 33.519
Atomization energy at 0 K (kcal/mol): -2223.9151138331
Atomization energy at 298.15 K (kcal/mol): -2239.1648375511
Atomization enthalpy at 298.15 K (kcal/mol): -2252.205729589
Atomization free energy at 298.15 K (kcal/mol): -2068.5645932301