Molecule SMILES: C1COC(=O)O1
Rotational constants A, B, C (GHz): 8.03253, 3.84232, 2.70377
Dipole moment mu (Debye): 5.0601
Isotropic polarizability alpha (Bohr^3): 38.98
HOMO energy (Hartree): -0.2935
LUMO energy (Hartree): 0.0401
HOMO-LUMO gap (Hartree): 0.3336
Electronic spatial extent r2 (Bohr^2): 455.3293
Zero-point vibrational energy (Hartree): 0.074926
Internal energy at 0 K (Hartree): -342.352279
Internal energy at 298.15 K (Hartree): -342.34739
Enthalpy at 298.15 K (Hartree): -342.346446
Free energy at 298.15 K (Hartree): -342.380838
Heat capacity at 298.15 K (cal/mol K): 16.45
Atomization energy at 0 K (kcal/mol): -1014.766139206
Atomization energy at 298.15 K (kcal/mol): -1020.585657672
Atomization enthalpy at 298.15 K (kcal/mol): -1025.919484172
Atomization free energy at 298.15 K (kcal/mol): -950.414463747