Molecule SMILES: CC12C3C1C1=CC3C2C1
Rotational constants A, B, C (GHz): 3.32427, 1.89592, 1.69979
Dipole moment mu (Debye): 1.4394
Isotropic polarizability alpha (Bohr^3): 83.85
HOMO energy (Hartree): -0.1882
LUMO energy (Hartree): -0.0696
HOMO-LUMO gap (Hartree): 0.1186
Electronic spatial extent r2 (Bohr^2): 886.4405
Zero-point vibrational energy (Hartree): 0.159999
Internal energy at 0 K (Hartree): -348.612179
Internal energy at 298.15 K (Hartree): -348.6054
Enthalpy at 298.15 K (Hartree): -348.604456
Free energy at 298.15 K (Hartree): -348.642662
Heat capacity at 298.15 K (cal/mol K): 29.12
Atomization energy at 0 K (kcal/mol): -1875.3112740091
Atomization energy at 298.15 K (kcal/mol): -1887.945540215
Atomization enthalpy at 298.15 K (kcal/mol): -1898.614448233
Atomization free energy at 298.15 K (kcal/mol): -1745.440756351