Molecule SMILES: OC12CCC1OCC=C2
Rotational constants A, B, C (GHz): 2.4568, 1.70585, 1.42249
Dipole moment mu (Debye): 1.6456
Isotropic polarizability alpha (Bohr^3): 76.24
HOMO energy (Hartree): -0.2299
LUMO energy (Hartree): 0.0076
HOMO-LUMO gap (Hartree): 0.2376
Electronic spatial extent r2 (Bohr^2): 1005.4179
Zero-point vibrational energy (Hartree): 0.16043
Internal energy at 0 K (Hartree): -423.019143
Internal energy at 298.15 K (Hartree): -423.011388
Enthalpy at 298.15 K (Hartree): -423.010444
Free energy at 298.15 K (Hartree): -423.050913
Heat capacity at 298.15 K (cal/mol K): 31.291
Atomization energy at 0 K (kcal/mol): -1857.333141159
Atomization energy at 298.15 K (kcal/mol): -1869.353703563
Atomization enthalpy at 298.15 K (kcal/mol): -1880.022611581
Atomization free energy at 298.15 K (kcal/mol): -1727.75818024