Molecule SMILES: CC1CC2CCCC12
Rotational constants A, B, C (GHz): 3.15631, 1.93515, 1.58066
Dipole moment mu (Debye): 0.1323
Isotropic polarizability alpha (Bohr^3): 80.43
HOMO energy (Hartree): -0.2737
LUMO energy (Hartree): 0.0772
HOMO-LUMO gap (Hartree): 0.3509
Electronic spatial extent r2 (Bohr^2): 938.3756
Zero-point vibrational energy (Hartree): 0.20301
Internal energy at 0 K (Hartree): -313.083586
Internal energy at 298.15 K (Hartree): -313.07605
Enthalpy at 298.15 K (Hartree): -313.075106
Free energy at 298.15 K (Hartree): -313.115147
Heat capacity at 298.15 K (cal/mol K): 30.418
Atomization energy at 0 K (kcal/mol): -2074.2862202921
Atomization energy at 298.15 K (kcal/mol): -2089.1104929081
Atomization enthalpy at 298.15 K (kcal/mol): -2101.55901645
Atomization free energy at 298.15 K (kcal/mol): -1927.477352197