Molecule SMILES: C1OCC23OC12CC=C3
Rotational constants A, B, C (GHz): 3.39046, 1.7185, 1.42833
Dipole moment mu (Debye): 2.6395
Isotropic polarizability alpha (Bohr^3): 71.47
HOMO energy (Hartree): -0.2483
LUMO energy (Hartree): -0.0051
HOMO-LUMO gap (Hartree): 0.2431
Electronic spatial extent r2 (Bohr^2): 929.8204
Zero-point vibrational energy (Hartree): 0.137662
Internal energy at 0 K (Hartree): -421.809925
Internal energy at 298.15 K (Hartree): -421.803201
Enthalpy at 298.15 K (Hartree): -421.802257
Free energy at 298.15 K (Hartree): -421.840707
Heat capacity at 298.15 K (cal/mol K): 27.369
Atomization energy at 0 K (kcal/mol): -1726.3895831111
Atomization energy at 298.15 K (kcal/mol): -1737.280001806
Atomization enthalpy at 298.15 K (kcal/mol): -1746.762917814
Atomization free energy at 298.15 K (kcal/mol): -1609.565605072