Molecule SMILES: C1OC2OCC=CC2=C1
Rotational constants A, B, C (GHz): 3.49023, 1.59644, 1.15379
Dipole moment mu (Debye): 2.491
Isotropic polarizability alpha (Bohr^3): 79.94
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): -0.0278
HOMO-LUMO gap (Hartree): 0.1997
Electronic spatial extent r2 (Bohr^2): 1034.6867
Zero-point vibrational energy (Hartree): 0.138187
Internal energy at 0 K (Hartree): -421.836725
Internal energy at 298.15 K (Hartree): -421.829768
Enthalpy at 298.15 K (Hartree): -421.828824
Free energy at 298.15 K (Hartree): -421.868122
Heat capacity at 298.15 K (cal/mol K): 27.378
Atomization energy at 0 K (kcal/mol): -1743.2068243111
Atomization energy at 298.15 K (kcal/mol): -1753.951033409
Atomization enthalpy at 298.15 K (kcal/mol): -1763.433949417
Atomization free energy at 298.15 K (kcal/mol): -1626.768764307