Molecule SMILES: C1OC2COC1C=C2
Rotational constants A, B, C (GHz): 2.7545, 2.71193, 2.67684
Dipole moment mu (Debye): 1.1684
Isotropic polarizability alpha (Bohr^3): 63.68
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0001
HOMO-LUMO gap (Hartree): 0.2444
Electronic spatial extent r2 (Bohr^2): 685.622
Zero-point vibrational energy (Hartree): 0.133537
Internal energy at 0 K (Hartree): -383.731391
Internal energy at 298.15 K (Hartree): -383.725537
Enthalpy at 298.15 K (Hartree): -383.724593
Free energy at 298.15 K (Hartree): -383.760985
Heat capacity at 298.15 K (cal/mol K): 23.999
Atomization energy at 0 K (kcal/mol): -1580.956842253
Atomization energy at 298.15 K (kcal/mol): -1591.504013525
Atomization enthalpy at 298.15 K (kcal/mol): -1600.394561037
Atomization free energy at 298.15 K (kcal/mol): -1472.5145019271