Molecule SMILES: OCC(=O)OCC1CN1
Rotational constants A, B, C (GHz): 4.18026, 0.84074, 0.76492
Dipole moment mu (Debye): 3.267
Isotropic polarizability alpha (Bohr^3): 69.25
HOMO energy (Hartree): -0.2525
LUMO energy (Hartree): -0.0038
HOMO-LUMO gap (Hartree): 0.2487
Electronic spatial extent r2 (Bohr^2): 1494.3159
Zero-point vibrational energy (Hartree): 0.146851
Internal energy at 0 K (Hartree): -476.218654
Internal energy at 298.15 K (Hartree): -476.209288
Enthalpy at 298.15 K (Hartree): -476.208344
Free energy at 298.15 K (Hartree): -476.253982
Heat capacity at 298.15 K (cal/mol K): 32.956
Atomization energy at 0 K (kcal/mol): -1697.2480651511
Atomization energy at 298.15 K (kcal/mol): -1707.367902794
Atomization enthalpy at 298.15 K (kcal/mol): -1717.443814807
Atomization free energy at 298.15 K (kcal/mol): -1576.027131549