Molecule SMILES: O=C1OCC2OCC=C12
Rotational constants A, B, C (GHz): 3.33205, 1.55203, 1.11314
Dipole moment mu (Debye): 3.4901
Isotropic polarizability alpha (Bohr^3): 68.01
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.053
HOMO-LUMO gap (Hartree): 0.2081
Electronic spatial extent r2 (Bohr^2): 1023.8653
Zero-point vibrational energy (Hartree): 0.114485
Internal energy at 0 K (Hartree): -457.792389
Internal energy at 298.15 K (Hartree): -457.785508
Enthalpy at 298.15 K (Hartree): -457.784563
Free energy at 298.15 K (Hartree): -457.823974
Heat capacity at 298.15 K (cal/mol K): 25.983
Atomization energy at 0 K (kcal/mol): -1579.0523524381
Atomization energy at 298.15 K (kcal/mol): -1588.0665192231
Atomization enthalpy at 298.15 K (kcal/mol): -1596.362815712
Atomization free energy at 298.15 K (kcal/mol): -1475.8472022261