Molecule SMILES: CC1CCC2CCC12
Rotational constants A, B, C (GHz): 3.04942, 2.03338, 1.48882
Dipole moment mu (Debye): 0.1762
Isotropic polarizability alpha (Bohr^3): 80.5
HOMO energy (Hartree): -0.2767
LUMO energy (Hartree): 0.0782
HOMO-LUMO gap (Hartree): 0.3548
Electronic spatial extent r2 (Bohr^2): 952.5504
Zero-point vibrational energy (Hartree): 0.202889
Internal energy at 0 K (Hartree): -313.083105
Internal energy at 298.15 K (Hartree): -313.075489
Enthalpy at 298.15 K (Hartree): -313.074545
Free energy at 298.15 K (Hartree): -313.114753
Heat capacity at 298.15 K (cal/mol K): 30.512
Atomization energy at 0 K (kcal/mol): -2073.984388463
Atomization energy at 298.15 K (kcal/mol): -2088.7584603591
Atomization enthalpy at 298.15 K (kcal/mol): -2101.206983901
Atomization free energy at 298.15 K (kcal/mol): -1927.2301136511