Molecule SMILES: OCC(=O)C1CCOC1
Rotational constants A, B, C (GHz): 4.27624, 0.85346, 0.81377
Dipole moment mu (Debye): 2.0405
Isotropic polarizability alpha (Bohr^3): 72.3
HOMO energy (Hartree): -0.2611
LUMO energy (Hartree): -0.0331
HOMO-LUMO gap (Hartree): 0.2279
Electronic spatial extent r2 (Bohr^2): 1442.5097
Zero-point vibrational energy (Hartree): 0.159304
Internal energy at 0 K (Hartree): -460.178792
Internal energy at 298.15 K (Hartree): -460.169713
Enthalpy at 298.15 K (Hartree): -460.168769
Free energy at 298.15 K (Hartree): -460.214657
Heat capacity at 298.15 K (cal/mol K): 32.215
Atomization energy at 0 K (kcal/mol): -1820.8384727371
Atomization energy at 298.15 K (kcal/mol): -1832.027585716
Atomization enthalpy at 298.15 K (kcal/mol): -1842.696493734
Atomization free energy at 298.15 K (kcal/mol): -1693.577137501