Molecule SMILES: CCOCC1CC(=O)O1
Rotational constants A, B, C (GHz): 5.97973, 0.63855, 0.61258
Dipole moment mu (Debye): 4.1831
Isotropic polarizability alpha (Bohr^3): 73.41
HOMO energy (Hartree): -0.2709
LUMO energy (Hartree): 0.0105
HOMO-LUMO gap (Hartree): 0.2814
Electronic spatial extent r2 (Bohr^2): 1821.5661
Zero-point vibrational energy (Hartree): 0.157577
Internal energy at 0 K (Hartree): -460.184852
Internal energy at 298.15 K (Hartree): -460.175355
Enthalpy at 298.15 K (Hartree): -460.174411
Free energy at 298.15 K (Hartree): -460.220658
Heat capacity at 298.15 K (cal/mol K): 33.146
Atomization energy at 0 K (kcal/mol): -1824.6411772771
Atomization energy at 298.15 K (kcal/mol): -1835.5679914941
Atomization enthalpy at 298.15 K (kcal/mol): -1846.2368995121
Atomization free energy at 298.15 K (kcal/mol): -1697.3428190101