Molecule SMILES: C1COC(=O)OCC=C1
Rotational constants A, B, C (GHz): 2.39437, 1.86476, 1.22479
Dipole moment mu (Debye): 3.9158
Isotropic polarizability alpha (Bohr^3): 69.22
HOMO energy (Hartree): -0.2678
LUMO energy (Hartree): -0.0176
HOMO-LUMO gap (Hartree): 0.2502
Electronic spatial extent r2 (Bohr^2): 1013.7148
Zero-point vibrational energy (Hartree): 0.136947
Internal energy at 0 K (Hartree): -458.983209
Internal energy at 298.15 K (Hartree): -458.975383
Enthalpy at 298.15 K (Hartree): -458.974438
Free energy at 298.15 K (Hartree): -459.016059
Heat capacity at 298.15 K (cal/mol K): 29.374
Atomization energy at 0 K (kcal/mol): -1698.4509999041
Atomization energy at 298.15 K (kcal/mol): -1708.6492761721
Atomization enthalpy at 298.15 K (kcal/mol): -1718.131564671
Atomization free energy at 298.15 K (kcal/mol): -1582.668686805