Molecule SMILES: C1OC2CCOCC=C12
Rotational constants A, B, C (GHz): 2.89791, 1.55505, 1.10768
Dipole moment mu (Debye): 1.8835
Isotropic polarizability alpha (Bohr^3): 77.56
HOMO energy (Hartree): -0.2325
LUMO energy (Hartree): 0.0115
HOMO-LUMO gap (Hartree): 0.2439
Electronic spatial extent r2 (Bohr^2): 1100.2933
Zero-point vibrational energy (Hartree): 0.16098
Internal energy at 0 K (Hartree): -422.998793
Internal energy at 298.15 K (Hartree): -422.99105
Enthalpy at 298.15 K (Hartree): -422.990106
Free energy at 298.15 K (Hartree): -423.031512
Heat capacity at 298.15 K (cal/mol K): 29.726
Atomization energy at 0 K (kcal/mol): -1844.563333009
Atomization energy at 298.15 K (kcal/mol): -1856.5914255211
Atomization enthalpy at 298.15 K (kcal/mol): -1867.260333539
Atomization free energy at 298.15 K (kcal/mol): -1715.5838781311