Molecule SMILES: OC1C(O)C2(O)CNC12
Rotational constants A, B, C (GHz): 2.32308, 1.71699, 1.38751
Dipole moment mu (Debye): 2.0927
Isotropic polarizability alpha (Bohr^3): 66.47
HOMO energy (Hartree): -0.2404
LUMO energy (Hartree): 0.0494
HOMO-LUMO gap (Hartree): 0.2898
Electronic spatial extent r2 (Bohr^2): 992.3227
Zero-point vibrational energy (Hartree): 0.148012
Internal energy at 0 K (Hartree): -476.173455
Internal energy at 298.15 K (Hartree): -476.165291
Enthalpy at 298.15 K (Hartree): -476.164347
Free energy at 298.15 K (Hartree): -476.205968
Heat capacity at 298.15 K (cal/mol K): 32.075
Atomization energy at 0 K (kcal/mol): -1668.8852858601
Atomization energy at 298.15 K (kcal/mol): -1679.759389321
Atomization enthalpy at 298.15 K (kcal/mol): -1689.835301334
Atomization free energy at 298.15 K (kcal/mol): -1545.897914423