Molecule SMILES: CC1=CCCC2CCC12
Rotational constants A, B, C (GHz): 2.2047, 1.73567, 1.07418
Dipole moment mu (Debye): 0.2046
Isotropic polarizability alpha (Bohr^3): 91.68
HOMO energy (Hartree): -0.2236
LUMO energy (Hartree): 0.0333
HOMO-LUMO gap (Hartree): 0.2569
Electronic spatial extent r2 (Bohr^2): 1205.1832
Zero-point vibrational energy (Hartree): 0.208213
Internal energy at 0 K (Hartree): -351.173669
Internal energy at 298.15 K (Hartree): -351.165274
Enthalpy at 298.15 K (Hartree): -351.16433
Free energy at 298.15 K (Hartree): -351.206311
Heat capacity at 298.15 K (cal/mol K): 33.702
Atomization energy at 0 K (kcal/mol): -2226.9660625911
Atomization energy at 298.15 K (kcal/mol): -2242.1404852291
Atomization enthalpy at 298.15 K (kcal/mol): -2255.181377267
Atomization free energy at 298.15 K (kcal/mol): -2071.7084133201