Molecule SMILES: OCC(O)C1CC(=O)N1
Rotational constants A, B, C (GHz): 4.42669, 0.8307, 0.81695
Dipole moment mu (Debye): 1.9372
Isotropic polarizability alpha (Bohr^3): 69.01
HOMO energy (Hartree): -0.2623
LUMO energy (Hartree): 0.014
HOMO-LUMO gap (Hartree): 0.2763
Electronic spatial extent r2 (Bohr^2): 1420.6491
Zero-point vibrational energy (Hartree): 0.147197
Internal energy at 0 K (Hartree): -476.235746
Internal energy at 298.15 K (Hartree): -476.226763
Enthalpy at 298.15 K (Hartree): -476.225819
Free energy at 298.15 K (Hartree): -476.269864
Heat capacity at 298.15 K (cal/mol K): 33.39
Atomization energy at 0 K (kcal/mol): -1707.9734489791
Atomization energy at 298.15 K (kcal/mol): -1718.333622569
Atomization enthalpy at 298.15 K (kcal/mol): -1728.409534582
Atomization free energy at 298.15 K (kcal/mol): -1585.993229487