Molecule SMILES: CC12CC=CC1=CCO2
Rotational constants A, B, C (GHz): 2.76868, 1.75982, 1.40216
Dipole moment mu (Debye): 1.3337
Isotropic polarizability alpha (Bohr^3): 84.2
HOMO energy (Hartree): -0.2141
LUMO energy (Hartree): -0.019
HOMO-LUMO gap (Hartree): 0.1951
Electronic spatial extent r2 (Bohr^2): 992.3377
Zero-point vibrational energy (Hartree): 0.160465
Internal energy at 0 K (Hartree): -385.905049
Internal energy at 298.15 K (Hartree): -385.897498
Enthalpy at 298.15 K (Hartree): -385.896554
Free energy at 298.15 K (Hartree): -385.936548
Heat capacity at 298.15 K (cal/mol K): 30.59
Atomization energy at 0 K (kcal/mol): -1922.4139820761
Atomization energy at 298.15 K (kcal/mol): -1934.5631838251
Atomization enthalpy at 298.15 K (kcal/mol): -1945.232091843
Atomization free energy at 298.15 K (kcal/mol): -1792.9249898901