Molecule SMILES: C1CC12CC=CCO2
Rotational constants A, B, C (GHz): 3.79109, 1.96016, 1.56618
Dipole moment mu (Debye): 1.1164
Isotropic polarizability alpha (Bohr^3): 72.76
HOMO energy (Hartree): -0.2406
LUMO energy (Hartree): 0.0255
HOMO-LUMO gap (Hartree): 0.266
Electronic spatial extent r2 (Bohr^2): 866.2526
Zero-point vibrational energy (Hartree): 0.15498
Internal energy at 0 K (Hartree): -347.795632
Internal energy at 298.15 K (Hartree): -347.78868
Enthalpy at 298.15 K (Hartree): -347.787735
Free energy at 298.15 K (Hartree): -347.826463
Heat capacity at 298.15 K (cal/mol K): 27.866
Atomization energy at 0 K (kcal/mol): -1757.6018807711
Atomization energy at 298.15 K (kcal/mol): -1769.2377801581
Atomization enthalpy at 298.15 K (kcal/mol): -1779.313692171
Atomization free energy at 298.15 K (kcal/mol): -1636.820830978