Molecule SMILES: C1C2CCCCCC12
Rotational constants A, B, C (GHz): 2.99744, 1.99527, 1.35751
Dipole moment mu (Debye): 0.163
Isotropic polarizability alpha (Bohr^3): 81.18
HOMO energy (Hartree): -0.2559
LUMO energy (Hartree): 0.086
HOMO-LUMO gap (Hartree): 0.3419
Electronic spatial extent r2 (Bohr^2): 986.1662
Zero-point vibrational energy (Hartree): 0.204053
Internal energy at 0 K (Hartree): -313.079656
Internal energy at 298.15 K (Hartree): -313.072346
Enthalpy at 298.15 K (Hartree): -313.071402
Free energy at 298.15 K (Hartree): -313.110685
Heat capacity at 298.15 K (cal/mol K): 30.19
Atomization energy at 0 K (kcal/mol): -2071.820109922
Atomization energy at 298.15 K (kcal/mol): -2086.786199572
Atomization enthalpy at 298.15 K (kcal/mol): -2099.234723114
Atomization free energy at 298.15 K (kcal/mol): -1924.677407039