Molecule SMILES: CC1C2CC2C11CCC1
Rotational constants A, B, C (GHz): 2.58445, 1.45815, 1.23144
Dipole moment mu (Debye): 0.2307
Isotropic polarizability alpha (Bohr^3): 88.97
HOMO energy (Hartree): -0.2442
LUMO energy (Hartree): 0.0891
HOMO-LUMO gap (Hartree): 0.3332
Electronic spatial extent r2 (Bohr^2): 1161.6671
Zero-point vibrational energy (Hartree): 0.206525
Internal energy at 0 K (Hartree): -351.11991
Internal energy at 298.15 K (Hartree): -351.111359
Enthalpy at 298.15 K (Hartree): -351.110415
Free energy at 298.15 K (Hartree): -351.152702
Heat capacity at 298.15 K (cal/mol K): 34.334
Atomization energy at 0 K (kcal/mol): -2193.23180626
Atomization energy at 298.15 K (kcal/mol): -2208.3083374941
Atomization enthalpy at 298.15 K (kcal/mol): -2221.349229532
Atomization free energy at 298.15 K (kcal/mol): -2038.068283339