Molecule SMILES: C1C(=O)OCC(=O)N1
Rotational constants A, B, C (GHz): 4.96625, 1.61262, 1.26834
Dipole moment mu (Debye): 2.5666
Isotropic polarizability alpha (Bohr^3): 54.89
HOMO energy (Hartree): -0.2638
LUMO energy (Hartree): -0.0064
HOMO-LUMO gap (Hartree): 0.2574
Electronic spatial extent r2 (Bohr^2): 879.4385
Zero-point vibrational energy (Hartree): 0.09682
Internal energy at 0 K (Hartree): -435.799938
Internal energy at 298.15 K (Hartree): -435.793039
Enthalpy at 298.15 K (Hartree): -435.792095
Free energy at 298.15 K (Hartree): -435.831605
Heat capacity at 298.15 K (cal/mol K): 24.662
Atomization energy at 0 K (kcal/mol): -1339.0332974831
Atomization energy at 298.15 K (kcal/mol): -1346.2578086
Atomization enthalpy at 298.15 K (kcal/mol): -1353.369368097
Atomization free energy at 298.15 K (kcal/mol): -1251.384095381