Molecule SMILES: OCC12OC1C(O)C=C2
Rotational constants A, B, C (GHz): 4.01843, 1.14201, 1.01625
Dipole moment mu (Debye): 1.0076
Isotropic polarizability alpha (Bohr^3): 68.5
HOMO energy (Hartree): -0.2555
LUMO energy (Hartree): -0.0144
HOMO-LUMO gap (Hartree): 0.2412
Electronic spatial extent r2 (Bohr^2): 1170.8337
Zero-point vibrational energy (Hartree): 0.135658
Internal energy at 0 K (Hartree): -458.935951
Internal energy at 298.15 K (Hartree): -458.927738
Enthalpy at 298.15 K (Hartree): -458.926793
Free energy at 298.15 K (Hartree): -458.96891
Heat capacity at 298.15 K (cal/mol K): 31.334
Atomization energy at 0 K (kcal/mol): -1668.7961795821
Atomization energy at 298.15 K (kcal/mol): -1678.751609867
Atomization enthalpy at 298.15 K (kcal/mol): -1688.233898366
Atomization free energy at 298.15 K (kcal/mol): -1553.082264964