Molecule SMILES: C1CC1C1CCCC=C1
Rotational constants A, B, C (GHz): 3.73752, 1.01224, 0.84712
Dipole moment mu (Debye): 0.2468
Isotropic polarizability alpha (Bohr^3): 92.11
HOMO energy (Hartree): -0.2343
LUMO energy (Hartree): 0.03
HOMO-LUMO gap (Hartree): 0.2642
Electronic spatial extent r2 (Bohr^2): 1435.6625
Zero-point vibrational energy (Hartree): 0.208121
Internal energy at 0 K (Hartree): -351.16398
Internal energy at 298.15 K (Hartree): -351.155453
Enthalpy at 298.15 K (Hartree): -351.154509
Free energy at 298.15 K (Hartree): -351.197326
Heat capacity at 298.15 K (cal/mol K): 33.795
Atomization energy at 0 K (kcal/mol): -2220.88612789
Atomization energy at 298.15 K (kcal/mol): -2235.9777193401
Atomization enthalpy at 298.15 K (kcal/mol): -2249.018611378
Atomization free energy at 298.15 K (kcal/mol): -2066.070244955