Molecule SMILES: C1OC23COC2CC=C13
Rotational constants A, B, C (GHz): 2.70251, 1.98946, 1.35084
Dipole moment mu (Debye): 1.9489
Isotropic polarizability alpha (Bohr^3): 73.92
HOMO energy (Hartree): -0.2413
LUMO energy (Hartree): -0.0042
HOMO-LUMO gap (Hartree): 0.2371
Electronic spatial extent r2 (Bohr^2): 946.9647
Zero-point vibrational energy (Hartree): 0.13722
Internal energy at 0 K (Hartree): -421.767082
Internal energy at 298.15 K (Hartree): -421.760221
Enthalpy at 298.15 K (Hartree): -421.759276
Free energy at 298.15 K (Hartree): -421.798266
Heat capacity at 298.15 K (cal/mol K): 27.322
Atomization energy at 0 K (kcal/mol): -1699.5052150241
Atomization energy at 298.15 K (kcal/mol): -1710.3096649861
Atomization enthalpy at 298.15 K (kcal/mol): -1719.791953485
Atomization free energy at 298.15 K (kcal/mol): -1582.9334956031