Molecule SMILES: C1CC11CCCC2CC12
Rotational constants A, B, C (GHz): 2.59311, 1.56021, 1.18403
Dipole moment mu (Debye): 0.2292
Isotropic polarizability alpha (Bohr^3): 88.86
HOMO energy (Hartree): -0.2381
LUMO energy (Hartree): 0.0808
HOMO-LUMO gap (Hartree): 0.3189
Electronic spatial extent r2 (Bohr^2): 1150.4459
Zero-point vibrational energy (Hartree): 0.20887
Internal energy at 0 K (Hartree): -351.149499
Internal energy at 298.15 K (Hartree): -351.141552
Enthalpy at 298.15 K (Hartree): -351.140608
Free energy at 298.15 K (Hartree): -351.181579
Heat capacity at 298.15 K (cal/mol K): 33.139
Atomization energy at 0 K (kcal/mol): -2211.799170061
Atomization energy at 298.15 K (kcal/mol): -2227.2547167311
Atomization enthalpy at 298.15 K (kcal/mol): -2240.295608769
Atomization free energy at 298.15 K (kcal/mol): -2056.1888607321