Molecule SMILES: OCC1(O)C=CC2CC12
Rotational constants A, B, C (GHz): 3.03344, 1.30844, 1.2424
Dipole moment mu (Debye): 2.2863
Isotropic polarizability alpha (Bohr^3): 76.1
HOMO energy (Hartree): -0.2305
LUMO energy (Hartree): 0.0187
HOMO-LUMO gap (Hartree): 0.2492
Electronic spatial extent r2 (Bohr^2): 1098.3096
Zero-point vibrational energy (Hartree): 0.159459
Internal energy at 0 K (Hartree): -423.012518
Internal energy at 298.15 K (Hartree): -423.004185
Enthalpy at 298.15 K (Hartree): -423.003241
Free energy at 298.15 K (Hartree): -423.04496
Heat capacity at 298.15 K (cal/mol K): 33.131
Atomization energy at 0 K (kcal/mol): -1853.1758940341
Atomization energy at 298.15 K (kcal/mol): -1864.833756236
Atomization enthalpy at 298.15 K (kcal/mol): -1875.502664254
Atomization free energy at 298.15 K (kcal/mol): -1724.022619163