Molecule SMILES: O=COCC1C2COC12
Rotational constants A, B, C (GHz): 3.72495, 1.00276, 0.90986
Dipole moment mu (Debye): 5.2783
Isotropic polarizability alpha (Bohr^3): 68.96
HOMO energy (Hartree): -0.2567
LUMO energy (Hartree): 0.0109
HOMO-LUMO gap (Hartree): 0.2677
Electronic spatial extent r2 (Bohr^2): 1280.4086
Zero-point vibrational energy (Hartree): 0.135497
Internal energy at 0 K (Hartree): -458.928799
Internal energy at 298.15 K (Hartree): -458.920621
Enthalpy at 298.15 K (Hartree): -458.919677
Free energy at 298.15 K (Hartree): -458.962745
Heat capacity at 298.15 K (cal/mol K): 29.52
Atomization energy at 0 K (kcal/mol): -1664.3082352141
Atomization energy at 298.15 K (kcal/mol): -1674.285628314
Atomization enthalpy at 298.15 K (kcal/mol): -1683.768544322
Atomization free energy at 298.15 K (kcal/mol): -1549.213671979