Molecule SMILES: C1COCOC(=O)C=C1
Rotational constants A, B, C (GHz): 2.60397, 1.69032, 1.19463
Dipole moment mu (Debye): 3.8805
Isotropic polarizability alpha (Bohr^3): 71.46
HOMO energy (Hartree): -0.2684
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.2124
Electronic spatial extent r2 (Bohr^2): 1035.1287
Zero-point vibrational energy (Hartree): 0.137365
Internal energy at 0 K (Hartree): -458.985577
Internal energy at 298.15 K (Hartree): -458.977835
Enthalpy at 298.15 K (Hartree): -458.976891
Free energy at 298.15 K (Hartree): -459.018217
Heat capacity at 298.15 K (cal/mol K): 29.191
Atomization energy at 0 K (kcal/mol): -1699.936941216
Atomization energy at 298.15 K (kcal/mol): -1710.18792824
Atomization enthalpy at 298.15 K (kcal/mol): -1719.670844248
Atomization free energy at 298.15 K (kcal/mol): -1584.022851227