Molecule SMILES: OCC(OC=O)C1CN1
Rotational constants A, B, C (GHz): 1.93572, 1.23902, 0.82987
Dipole moment mu (Debye): 2.3357
Isotropic polarizability alpha (Bohr^3): 69.43
HOMO energy (Hartree): -0.2575
LUMO energy (Hartree): -0.0054
HOMO-LUMO gap (Hartree): 0.252
Electronic spatial extent r2 (Bohr^2): 1367.6453
Zero-point vibrational energy (Hartree): 0.146202
Internal energy at 0 K (Hartree): -476.20215
Internal energy at 298.15 K (Hartree): -476.192478
Enthalpy at 298.15 K (Hartree): -476.191533
Free energy at 298.15 K (Hartree): -476.238162
Heat capacity at 298.15 K (cal/mol K): 33.453
Atomization energy at 0 K (kcal/mol): -1686.8916566151
Atomization energy at 298.15 K (kcal/mol): -1696.819476504
Atomization enthalpy at 298.15 K (kcal/mol): -1706.894761008
Atomization free energy at 298.15 K (kcal/mol): -1566.099939169