Molecule SMILES: OCC12OC(C=C1)C=C2
Rotational constants A, B, C (GHz): 3.26944, 1.56555, 1.38054
Dipole moment mu (Debye): 2.3553
Isotropic polarizability alpha (Bohr^3): 70.59
HOMO energy (Hartree): -0.2247
LUMO energy (Hartree): -0.0226
HOMO-LUMO gap (Hartree): 0.2021
Electronic spatial extent r2 (Bohr^2): 969.5883
Zero-point vibrational energy (Hartree): 0.136482
Internal energy at 0 K (Hartree): -421.789817
Internal energy at 298.15 K (Hartree): -421.782576
Enthalpy at 298.15 K (Hartree): -421.781632
Free energy at 298.15 K (Hartree): -421.821265
Heat capacity at 298.15 K (cal/mol K): 29.574
Atomization energy at 0 K (kcal/mol): -1713.7716321391
Atomization energy at 298.15 K (kcal/mol): -1724.337628681
Atomization enthalpy at 298.15 K (kcal/mol): -1733.820544689
Atomization free energy at 298.15 K (kcal/mol): -1597.365575094