Molecule SMILES: CC1=CC2(CCC2)CC1
Rotational constants A, B, C (GHz): 3.38125, 1.10139, 0.97836
Dipole moment mu (Debye): 0.3219
Isotropic polarizability alpha (Bohr^3): 93.35
HOMO energy (Hartree): -0.2211
LUMO energy (Hartree): 0.0335
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1345.9747
Zero-point vibrational energy (Hartree): 0.206737
Internal energy at 0 K (Hartree): -351.170366
Internal energy at 298.15 K (Hartree): -351.161477
Enthalpy at 298.15 K (Hartree): -351.160532
Free energy at 298.15 K (Hartree): -351.203902
Heat capacity at 298.15 K (cal/mol K): 34.733
Atomization energy at 0 K (kcal/mol): -2224.893400364
Atomization energy at 298.15 K (kcal/mol): -2239.7578335561
Atomization enthalpy at 298.15 K (kcal/mol): -2252.798098085
Atomization free energy at 298.15 K (kcal/mol): -2070.1967441391