Molecule SMILES: CC1C=CC=CC2CC12
Rotational constants A, B, C (GHz): 2.43855, 1.66738, 1.16382
Dipole moment mu (Debye): 0.548
Isotropic polarizability alpha (Bohr^3): 90.58
HOMO energy (Hartree): -0.2045
LUMO energy (Hartree): -0.0196
HOMO-LUMO gap (Hartree): 0.1849
Electronic spatial extent r2 (Bohr^2): 1132.5812
Zero-point vibrational energy (Hartree): 0.184669
Internal energy at 0 K (Hartree): -349.957372
Internal energy at 298.15 K (Hartree): -349.949266
Enthalpy at 298.15 K (Hartree): -349.948322
Free energy at 298.15 K (Hartree): -349.98986
Heat capacity at 298.15 K (cal/mol K): 32.678
Atomization energy at 0 K (kcal/mol): -2091.5803683321
Atomization energy at 298.15 K (kcal/mol): -2105.1590355831
Atomization enthalpy at 298.15 K (kcal/mol): -2117.013935611
Atomization free energy at 298.15 K (kcal/mol): -1949.5970444471