Molecule SMILES: CC1C2C=CC3(CC3)C12
Rotational constants A, B, C (GHz): 2.69328, 1.54411, 1.32949
Dipole moment mu (Debye): 0.2273
Isotropic polarizability alpha (Bohr^3): 88.5
HOMO energy (Hartree): -0.2118
LUMO energy (Hartree): 0.0211
HOMO-LUMO gap (Hartree): 0.2329
Electronic spatial extent r2 (Bohr^2): 1081.8418
Zero-point vibrational energy (Hartree): 0.183659
Internal energy at 0 K (Hartree): -349.941928
Internal energy at 298.15 K (Hartree): -349.933864
Enthalpy at 298.15 K (Hartree): -349.93292
Free energy at 298.15 K (Hartree): -349.974079
Heat capacity at 298.15 K (cal/mol K): 32.785
Atomization energy at 0 K (kcal/mol): -2081.8891193361
Atomization energy at 298.15 K (kcal/mol): -2095.4941419651
Atomization enthalpy at 298.15 K (kcal/mol): -2107.349041993
Atomization free energy at 298.15 K (kcal/mol): -1939.6943249181