Molecule SMILES: OCC12CC(C1)CC=C2
Rotational constants A, B, C (GHz): 3.14488, 1.36059, 1.17602
Dipole moment mu (Debye): 1.3179
Isotropic polarizability alpha (Bohr^3): 83.26
HOMO energy (Hartree): -0.2277
LUMO energy (Hartree): 0.027
HOMO-LUMO gap (Hartree): 0.2546
Electronic spatial extent r2 (Bohr^2): 1132.0887
Zero-point vibrational energy (Hartree): 0.184374
Internal energy at 0 K (Hartree): -387.083691
Internal energy at 298.15 K (Hartree): -387.075645
Enthalpy at 298.15 K (Hartree): -387.074701
Free energy at 298.15 K (Hartree): -387.115899
Heat capacity at 298.15 K (cal/mol K): 32.604
Atomization energy at 0 K (kcal/mol): -2034.17082494
Atomization energy at 298.15 K (kcal/mol): -2047.786515222
Atomization enthalpy at 298.15 K (kcal/mol): -2059.64141525
Atomization free energy at 298.15 K (kcal/mol): -1891.7557748631