Molecule SMILES: O=COCC1OC2CC12
Rotational constants A, B, C (GHz): 4.39535, 0.91477, 0.84873
Dipole moment mu (Debye): 5.5559
Isotropic polarizability alpha (Bohr^3): 69.14
HOMO energy (Hartree): -0.254
LUMO energy (Hartree): 0.0117
HOMO-LUMO gap (Hartree): 0.2657
Electronic spatial extent r2 (Bohr^2): 1349.2512
Zero-point vibrational energy (Hartree): 0.134925
Internal energy at 0 K (Hartree): -458.931395
Internal energy at 298.15 K (Hartree): -458.92314
Enthalpy at 298.15 K (Hartree): -458.922196
Free energy at 298.15 K (Hartree): -458.965352
Heat capacity at 298.15 K (cal/mol K): 29.876
Atomization energy at 0 K (kcal/mol): -1665.9372485781
Atomization energy at 298.15 K (kcal/mol): -1675.866323485
Atomization enthalpy at 298.15 K (kcal/mol): -1685.349239493
Atomization free energy at 298.15 K (kcal/mol): -1550.849587942