Molecule SMILES: C1COC(O1)(C=O)C=O
Rotational constants A, B, C (GHz): 2.51586, 1.55026, 1.25903
Dipole moment mu (Debye): 3.3499
Isotropic polarizability alpha (Bohr^3): 61.49
HOMO energy (Hartree): -0.246
LUMO energy (Hartree): -0.0586
HOMO-LUMO gap (Hartree): 0.1875
Electronic spatial extent r2 (Bohr^2): 1019.0016
Zero-point vibrational energy (Hartree): 0.109849
Internal energy at 0 K (Hartree): -494.898081
Internal energy at 298.15 K (Hartree): -494.889284
Enthalpy at 298.15 K (Hartree): -494.88834
Free energy at 298.15 K (Hartree): -494.933209
Heat capacity at 298.15 K (cal/mol K): 29.556
Atomization energy at 0 K (kcal/mol): -1508.6991809031
Atomization energy at 298.15 K (kcal/mol): -1516.510412935
Atomization enthalpy at 298.15 K (kcal/mol): -1524.807336933
Atomization free energy at 298.15 K (kcal/mol): -1407.461271406