Molecule SMILES: CC1=CC2CC2OCC1
Rotational constants A, B, C (GHz): 2.66727, 1.5085, 1.11102
Dipole moment mu (Debye): 1.2564
Isotropic polarizability alpha (Bohr^3): 85.17
HOMO energy (Hartree): -0.2256
LUMO energy (Hartree): 0.0229
HOMO-LUMO gap (Hartree): 0.2485
Electronic spatial extent r2 (Bohr^2): 1166.0997
Zero-point vibrational energy (Hartree): 0.183653
Internal energy at 0 K (Hartree): -387.081756
Internal energy at 298.15 K (Hartree): -387.073483
Enthalpy at 298.15 K (Hartree): -387.072539
Free energy at 298.15 K (Hartree): -387.114154
Heat capacity at 298.15 K (cal/mol K): 32.954
Atomization energy at 0 K (kcal/mol): -2032.956595025
Atomization energy at 298.15 K (kcal/mol): -2046.4298407641
Atomization enthalpy at 298.15 K (kcal/mol): -2058.284740792
Atomization free energy at 298.15 K (kcal/mol): -1890.6607716581