Molecule SMILES: CC1C=CCC2CCC12
Rotational constants A, B, C (GHz): 2.307, 1.71609, 1.20819
Dipole moment mu (Debye): 0.316
Isotropic polarizability alpha (Bohr^3): 89.54
HOMO energy (Hartree): -0.2356
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2603
Electronic spatial extent r2 (Bohr^2): 1142.221
Zero-point vibrational energy (Hartree): 0.208028
Internal energy at 0 K (Hartree): -351.16494
Internal energy at 298.15 K (Hartree): -351.156534
Enthalpy at 298.15 K (Hartree): -351.15559
Free energy at 298.15 K (Hartree): -351.197891
Heat capacity at 298.15 K (cal/mol K): 33.605
Atomization energy at 0 K (kcal/mol): -2221.48853653
Atomization energy at 298.15 K (kcal/mol): -2236.6560565691
Atomization enthalpy at 298.15 K (kcal/mol): -2249.696948607
Atomization free energy at 298.15 K (kcal/mol): -2066.4247875401