Molecule SMILES: C1C2CC3(CC=CC3)C12
Rotational constants A, B, C (GHz): 3.59439, 1.32551, 1.22016
Dipole moment mu (Debye): 0.2238
Isotropic polarizability alpha (Bohr^3): 86.42
HOMO energy (Hartree): -0.2346
LUMO energy (Hartree): 0.0299
HOMO-LUMO gap (Hartree): 0.2644
Electronic spatial extent r2 (Bohr^2): 1112.5796
Zero-point vibrational energy (Hartree): 0.184486
Internal energy at 0 K (Hartree): -349.936789
Internal energy at 298.15 K (Hartree): -349.929294
Enthalpy at 298.15 K (Hartree): -349.92835
Free energy at 298.15 K (Hartree): -349.968548
Heat capacity at 298.15 K (cal/mol K): 30.997
Atomization energy at 0 K (kcal/mol): -2078.664350585
Atomization energy at 298.15 K (kcal/mol): -2092.6264258351
Atomization enthalpy at 298.15 K (kcal/mol): -2104.481325863
Atomization free energy at 298.15 K (kcal/mol): -1936.2235726391