Molecule SMILES: CC(=O)OC1CCOC1
Rotational constants A, B, C (GHz): 3.64241, 0.98707, 0.90742
Dipole moment mu (Debye): 2.3719
Isotropic polarizability alpha (Bohr^3): 71.98
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0122
HOMO-LUMO gap (Hartree): 0.2645
Electronic spatial extent r2 (Bohr^2): 1346.2062
Zero-point vibrational energy (Hartree): 0.158655
Internal energy at 0 K (Hartree): -460.206847
Internal energy at 298.15 K (Hartree): -460.197605
Enthalpy at 298.15 K (Hartree): -460.196661
Free energy at 298.15 K (Hartree): -460.24284
Heat capacity at 298.15 K (cal/mol K): 32.226
Atomization energy at 0 K (kcal/mol): -1838.4432377321
Atomization energy at 298.15 K (kcal/mol): -1849.5300667441
Atomization enthalpy at 298.15 K (kcal/mol): -1860.198974762
Atomization free energy at 298.15 K (kcal/mol): -1711.262223648