Molecule SMILES: CC1C(C)C11CCC=C1
Rotational constants A, B, C (GHz): 2.67173, 1.18538, 1.14307
Dipole moment mu (Debye): 0.2904
Isotropic polarizability alpha (Bohr^3): 93.04
HOMO energy (Hartree): -0.2112
LUMO energy (Hartree): 0.0329
HOMO-LUMO gap (Hartree): 0.244
Electronic spatial extent r2 (Bohr^2): 1269.9786
Zero-point vibrational energy (Hartree): 0.205955
Internal energy at 0 K (Hartree): -351.164339
Internal energy at 298.15 K (Hartree): -351.154855
Enthalpy at 298.15 K (Hartree): -351.153911
Free energy at 298.15 K (Hartree): -351.198762
Heat capacity at 298.15 K (cal/mol K): 36.085
Atomization energy at 0 K (kcal/mol): -2221.111403621
Atomization energy at 298.15 K (kcal/mol): -2235.6024689581
Atomization enthalpy at 298.15 K (kcal/mol): -2248.643360996
Atomization free energy at 298.15 K (kcal/mol): -2066.971347879