Molecule SMILES: CC12C3C1C1=CC2CC31
Rotational constants A, B, C (GHz): 3.13493, 1.96124, 1.79752
Dipole moment mu (Debye): 2.9968
Isotropic polarizability alpha (Bohr^3): 82.41
HOMO energy (Hartree): -0.1884
LUMO energy (Hartree): 0.0035
HOMO-LUMO gap (Hartree): 0.1919
Electronic spatial extent r2 (Bohr^2): 871.386
Zero-point vibrational energy (Hartree): 0.16006
Internal energy at 0 K (Hartree): -348.639712
Internal energy at 298.15 K (Hartree): -348.632753
Enthalpy at 298.15 K (Hartree): -348.631809
Free energy at 298.15 K (Hartree): -348.6704
Heat capacity at 298.15 K (cal/mol K): 29.322
Atomization energy at 0 K (kcal/mol): -1892.588479306
Atomization energy at 298.15 K (kcal/mol): -1905.1097938921
Atomization enthalpy at 298.15 K (kcal/mol): -1915.77870191
Atomization free energy at 298.15 K (kcal/mol): -1762.846600993