Molecule SMILES: OCC1COC(=O)C1=O
Rotational constants A, B, C (GHz): 3.10647, 1.28555, 0.94252
Dipole moment mu (Debye): 3.9467
Isotropic polarizability alpha (Bohr^3): 61.94
HOMO energy (Hartree): -0.2651
LUMO energy (Hartree): -0.0959
HOMO-LUMO gap (Hartree): 0.1692
Electronic spatial extent r2 (Bohr^2): 1163.9154
Zero-point vibrational energy (Hartree): 0.112645
Internal energy at 0 K (Hartree): -494.940731
Internal energy at 298.15 K (Hartree): -494.932657
Enthalpy at 298.15 K (Hartree): -494.931712
Free energy at 298.15 K (Hartree): -494.974106
Heat capacity at 298.15 K (cal/mol K): 29.095
Atomization energy at 0 K (kcal/mol): -1535.4624397531
Atomization energy at 298.15 K (kcal/mol): -1543.727360792
Atomization enthalpy at 298.15 K (kcal/mol): -1552.0236572811
Atomization free energy at 298.15 K (kcal/mol): -1433.124506979