Molecule SMILES: O=CC12C3C1C1C3OC21
Rotational constants A, B, C (GHz): 3.61893, 1.58596, 1.38036
Dipole moment mu (Debye): 4.0528
Isotropic polarizability alpha (Bohr^3): 69.21
HOMO energy (Hartree): -0.2476
LUMO energy (Hartree): -0.024
HOMO-LUMO gap (Hartree): 0.2236
Electronic spatial extent r2 (Bohr^2): 921.3594
Zero-point vibrational energy (Hartree): 0.112919
Internal energy at 0 K (Hartree): -420.548776
Internal energy at 298.15 K (Hartree): -420.54238
Enthalpy at 298.15 K (Hartree): -420.541436
Free energy at 298.15 K (Hartree): -420.579784
Heat capacity at 298.15 K (cal/mol K): 25.331
Atomization energy at 0 K (kcal/mol): -1562.858855184
Atomization energy at 298.15 K (kcal/mol): -1572.177991343
Atomization enthalpy at 298.15 K (kcal/mol): -1580.474915341
Atomization free energy at 298.15 K (kcal/mol): -1459.5476559511