Molecule SMILES: CCOCC(=O)C1CO1
Rotational constants A, B, C (GHz): 3.84188, 0.7449, 0.66043
Dipole moment mu (Debye): 2.5676
Isotropic polarizability alpha (Bohr^3): 74.11
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): -0.0266
HOMO-LUMO gap (Hartree): 0.2239
Electronic spatial extent r2 (Bohr^2): 1722.4665
Zero-point vibrational energy (Hartree): 0.155705
Internal energy at 0 K (Hartree): -460.13898
Internal energy at 298.15 K (Hartree): -460.128965
Enthalpy at 298.15 K (Hartree): -460.128021
Free energy at 298.15 K (Hartree): -460.175322
Heat capacity at 298.15 K (cal/mol K): 34.381
Atomization energy at 0 K (kcal/mol): -1795.8560844291
Atomization energy at 298.15 K (kcal/mol): -1806.457848984
Atomization enthalpy at 298.15 K (kcal/mol): -1817.126757002
Atomization free energy at 298.15 K (kcal/mol): -1668.894070986