Molecule SMILES: CC12CCCC3C1CC23
Rotational constants A, B, C (GHz): 2.55546, 1.87903, 1.29627
Dipole moment mu (Debye): 0.1939
Isotropic polarizability alpha (Bohr^3): 89.09
HOMO energy (Hartree): -0.275
LUMO energy (Hartree): 0.0906
HOMO-LUMO gap (Hartree): 0.3656
Electronic spatial extent r2 (Bohr^2): 1070.7223
Zero-point vibrational energy (Hartree): 0.209018
Internal energy at 0 K (Hartree): -351.1279
Internal energy at 298.15 K (Hartree): -351.120288
Enthalpy at 298.15 K (Hartree): -351.119344
Free energy at 298.15 K (Hartree): -351.159338
Heat capacity at 298.15 K (cal/mol K): 32.28
Atomization energy at 0 K (kcal/mol): -2198.2456031701
Atomization energy at 298.15 K (kcal/mol): -2213.9113653551
Atomization enthalpy at 298.15 K (kcal/mol): -2226.952257393
Atomization free energy at 298.15 K (kcal/mol): -2042.232433063