Molecule SMILES: CC12CC(C1)OCC=C2
Rotational constants A, B, C (GHz): 2.78062, 1.65551, 1.27071
Dipole moment mu (Debye): 1.2303
Isotropic polarizability alpha (Bohr^3): 83.4
HOMO energy (Hartree): -0.2339
LUMO energy (Hartree): 0.0149
HOMO-LUMO gap (Hartree): 0.2489
Electronic spatial extent r2 (Bohr^2): 1068.1508
Zero-point vibrational energy (Hartree): 0.183782
Internal energy at 0 K (Hartree): -387.07747
Internal energy at 298.15 K (Hartree): -387.069522
Enthalpy at 298.15 K (Hartree): -387.068577
Free energy at 298.15 K (Hartree): -387.109252
Heat capacity at 298.15 K (cal/mol K): 32.576
Atomization energy at 0 K (kcal/mol): -2030.2670914511
Atomization energy at 298.15 K (kcal/mol): -2043.9442776151
Atomization enthalpy at 298.15 K (kcal/mol): -2055.798550134
Atomization free energy at 298.15 K (kcal/mol): -1887.5847225401