Molecule SMILES: OCC(O)C(=O)C1CO1
Rotational constants A, B, C (GHz): 2.32955, 1.2676, 0.91433
Dipole moment mu (Debye): 2.8027
Isotropic polarizability alpha (Bohr^3): 65.49
HOMO energy (Hartree): -0.2612
LUMO energy (Hartree): -0.0522
HOMO-LUMO gap (Hartree): 0.209
Electronic spatial extent r2 (Bohr^2): 1254.4217
Zero-point vibrational energy (Hartree): 0.133769
Internal energy at 0 K (Hartree): -496.075974
Internal energy at 298.15 K (Hartree): -496.06679
Enthalpy at 298.15 K (Hartree): -496.065846
Free energy at 298.15 K (Hartree): -496.110579
Heat capacity at 298.15 K (cal/mol K): 32.997
Atomization energy at 0 K (kcal/mol): -1619.9860195261
Atomization energy at 298.15 K (kcal/mol): -1629.3315110631
Atomization enthalpy at 298.15 K (kcal/mol): -1638.814427071
Atomization free energy at 298.15 K (kcal/mol): -1505.04896105