Molecule SMILES: CC1CC=CCC2CC12
Rotational constants A, B, C (GHz): 2.08577, 1.7896, 1.27563
Dipole moment mu (Debye): 0.2656
Isotropic polarizability alpha (Bohr^3): 89.63
HOMO energy (Hartree): -0.2326
LUMO energy (Hartree): 0.0302
HOMO-LUMO gap (Hartree): 0.2628
Electronic spatial extent r2 (Bohr^2): 1123.4488
Zero-point vibrational energy (Hartree): 0.208331
Internal energy at 0 K (Hartree): -351.152906
Internal energy at 298.15 K (Hartree): -351.14451
Enthalpy at 298.15 K (Hartree): -351.143566
Free energy at 298.15 K (Hartree): -351.185258
Heat capacity at 298.15 K (cal/mol K): 34.214
Atomization energy at 0 K (kcal/mol): -2213.937093224
Atomization energy at 298.15 K (kcal/mol): -2229.1108883531
Atomization enthalpy at 298.15 K (kcal/mol): -2242.151780391
Atomization free energy at 298.15 K (kcal/mol): -2058.497466343