Molecule SMILES: CCc1ccc(o1)CC
Rotational constants A, B, C (GHz): 3.01147, 1.01652, 0.83692
Dipole moment mu (Debye): 0.0933
Isotropic polarizability alpha (Bohr^3): 87.8
HOMO energy (Hartree): -0.2018
LUMO energy (Hartree): 0.0258
HOMO-LUMO gap (Hartree): 0.2276
Electronic spatial extent r2 (Bohr^2): 1483.4878
Zero-point vibrational energy (Hartree): 0.182276
Internal energy at 0 K (Hartree): -387.142168
Internal energy at 298.15 K (Hartree): -387.132583
Enthalpy at 298.15 K (Hartree): -387.131639
Free energy at 298.15 K (Hartree): -387.177592
Heat capacity at 298.15 K (cal/mol K): 34.931
Atomization energy at 0 K (kcal/mol): -2070.8656687331
Atomization energy at 298.15 K (kcal/mol): -2083.5156226641
Atomization enthalpy at 298.15 K (kcal/mol): -2095.370522692
Atomization free energy at 298.15 K (kcal/mol): -1930.4686876001