Molecule SMILES: C1CC12C=CC=CC=C2
Rotational constants A, B, C (GHz): 2.87757, 1.57338, 1.24123
Dipole moment mu (Debye): 0.1157
Isotropic polarizability alpha (Bohr^3): 90.66
HOMO energy (Hartree): -0.2065
LUMO energy (Hartree): -0.033
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1067.7451
Zero-point vibrational energy (Hartree): 0.161139
Internal energy at 0 K (Hartree): -348.759604
Internal energy at 298.15 K (Hartree): -348.75208
Enthalpy at 298.15 K (Hartree): -348.751136
Free energy at 298.15 K (Hartree): -348.791358
Heat capacity at 298.15 K (cal/mol K): 30.696
Atomization energy at 0 K (kcal/mol): -1967.8217883341
Atomization energy at 298.15 K (kcal/mol): -1979.9885603351
Atomization enthalpy at 298.15 K (kcal/mol): -1990.657468353
Atomization free energy at 298.15 K (kcal/mol): -1838.7488346151