Molecule SMILES: O=COCC1OCC=C1
Rotational constants A, B, C (GHz): 4.11764, 0.94731, 0.81407
Dipole moment mu (Debye): 5.6285
Isotropic polarizability alpha (Bohr^3): 71.34
HOMO energy (Hartree): -0.2491
LUMO energy (Hartree): -0.0034
HOMO-LUMO gap (Hartree): 0.2457
Electronic spatial extent r2 (Bohr^2): 1363.8155
Zero-point vibrational energy (Hartree): 0.135271
Internal energy at 0 K (Hartree): -458.981198
Internal energy at 298.15 K (Hartree): -458.972697
Enthalpy at 298.15 K (Hartree): -458.971753
Free energy at 298.15 K (Hartree): -459.015658
Heat capacity at 298.15 K (cal/mol K): 29.959
Atomization energy at 0 K (kcal/mol): -1697.1890793051
Atomization energy at 298.15 K (kcal/mol): -1706.9637869981
Atomization enthalpy at 298.15 K (kcal/mol): -1716.446703006
Atomization free energy at 298.15 K (kcal/mol): -1582.417055696