Molecule SMILES: O=CC1OCCOC1=O
Rotational constants A, B, C (GHz): 2.3632, 1.62448, 1.09019
Dipole moment mu (Debye): 3.6196
Isotropic polarizability alpha (Bohr^3): 62.89
HOMO energy (Hartree): -0.2635
LUMO energy (Hartree): -0.0389
HOMO-LUMO gap (Hartree): 0.2246
Electronic spatial extent r2 (Bohr^2): 1071.7517
Zero-point vibrational energy (Hartree): 0.111859
Internal energy at 0 K (Hartree): -494.926437
Internal energy at 298.15 K (Hartree): -494.9185
Enthalpy at 298.15 K (Hartree): -494.917555
Free energy at 298.15 K (Hartree): -494.959811
Heat capacity at 298.15 K (cal/mol K): 28.318
Atomization energy at 0 K (kcal/mol): -1526.4928261071
Atomization energy at 298.15 K (kcal/mol): -1534.843715879
Atomization enthalpy at 298.15 K (kcal/mol): -1543.140012368
Atomization free energy at 298.15 K (kcal/mol): -1424.154265824