Molecule SMILES: O=C1OCC2OC1C=C2
Rotational constants A, B, C (GHz): 2.88777, 1.89697, 1.52992
Dipole moment mu (Debye): 4.1482
Isotropic polarizability alpha (Bohr^3): 64.63
HOMO energy (Hartree): -0.2444
LUMO energy (Hartree): -0.0249
HOMO-LUMO gap (Hartree): 0.2196
Electronic spatial extent r2 (Bohr^2): 873.6268
Zero-point vibrational energy (Hartree): 0.114812
Internal energy at 0 K (Hartree): -457.788187
Internal energy at 298.15 K (Hartree): -457.781674
Enthalpy at 298.15 K (Hartree): -457.780729
Free energy at 298.15 K (Hartree): -457.819081
Heat capacity at 298.15 K (cal/mol K): 25.719
Atomization energy at 0 K (kcal/mol): -1576.4155596201
Atomization energy at 298.15 K (kcal/mol): -1585.6606497171
Atomization enthalpy at 298.15 K (kcal/mol): -1593.956946206
Atomization free energy at 298.15 K (kcal/mol): -1472.7768006891