Molecule SMILES: CC12C3C1C1C3C=CC21
Rotational constants A, B, C (GHz): 3.00649, 1.9459, 1.6343
Dipole moment mu (Debye): 0.375
Isotropic polarizability alpha (Bohr^3): 81.96
HOMO energy (Hartree): -0.2294
LUMO energy (Hartree): 0.0166
HOMO-LUMO gap (Hartree): 0.246
Electronic spatial extent r2 (Bohr^2): 907.5914
Zero-point vibrational energy (Hartree): 0.161481
Internal energy at 0 K (Hartree): -348.712016
Internal energy at 298.15 K (Hartree): -348.705358
Enthalpy at 298.15 K (Hartree): -348.704414
Free energy at 298.15 K (Hartree): -348.74252
Heat capacity at 298.15 K (cal/mol K): 28.526
Atomization energy at 0 K (kcal/mol): -1937.959890042
Atomization energy at 298.15 K (kcal/mol): -1950.6700848371
Atomization enthalpy at 298.15 K (kcal/mol): -1961.338992855
Atomization free energy at 298.15 K (kcal/mol): -1808.1025500731