Molecule SMILES: CC12C3C4C5C3C1C5C24
Rotational constants A, B, C (GHz): 3.28414, 1.92562, 1.92542
Dipole moment mu (Debye): 0.1159
Isotropic polarizability alpha (Bohr^3): 80.83
HOMO energy (Hartree): -0.2515
LUMO energy (Hartree): 0.0699
HOMO-LUMO gap (Hartree): 0.3215
Electronic spatial extent r2 (Bohr^2): 853.4822
Zero-point vibrational energy (Hartree): 0.160819
Internal energy at 0 K (Hartree): -348.645191
Internal energy at 298.15 K (Hartree): -348.639
Enthalpy at 298.15 K (Hartree): -348.638056
Free energy at 298.15 K (Hartree): -348.675235
Heat capacity at 298.15 K (cal/mol K): 27.195
Atomization energy at 0 K (kcal/mol): -1896.0266011171
Atomization energy at 298.15 K (kcal/mol): -1909.0298426151
Atomization enthalpy at 298.15 K (kcal/mol): -1919.698750633
Atomization free energy at 298.15 K (kcal/mol): -1765.880607008