Molecule SMILES: CC1=CC2CC2C11CC1
Rotational constants A, B, C (GHz): 2.3859, 1.78686, 1.21789
Dipole moment mu (Debye): 0.2617
Isotropic polarizability alpha (Bohr^3): 89.06
HOMO energy (Hartree): -0.2074
LUMO energy (Hartree): 0.0271
HOMO-LUMO gap (Hartree): 0.2345
Electronic spatial extent r2 (Bohr^2): 1100.8422
Zero-point vibrational energy (Hartree): 0.183464
Internal energy at 0 K (Hartree): -349.94764
Internal energy at 298.15 K (Hartree): -349.939517
Enthalpy at 298.15 K (Hartree): -349.938572
Free energy at 298.15 K (Hartree): -349.979806
Heat capacity at 298.15 K (cal/mol K): 33.058
Atomization energy at 0 K (kcal/mol): -2085.473450744
Atomization energy at 298.15 K (kcal/mol): -2099.0414503421
Atomization enthalpy at 298.15 K (kcal/mol): -2110.895722861
Atomization free energy at 298.15 K (kcal/mol): -1943.2880689611