Molecule SMILES: OC1C2NCC(=O)OC12
Rotational constants A, B, C (GHz): 3.03141, 1.45349, 1.26599
Dipole moment mu (Debye): 5.2401
Isotropic polarizability alpha (Bohr^3): 64.74
HOMO energy (Hartree): -0.2362
LUMO energy (Hartree): 0.0049
HOMO-LUMO gap (Hartree): 0.2411
Electronic spatial extent r2 (Bohr^2): 1010.0478
Zero-point vibrational energy (Hartree): 0.125738
Internal energy at 0 K (Hartree): -475.017017
Internal energy at 298.15 K (Hartree): -475.009612
Enthalpy at 298.15 K (Hartree): -475.008668
Free energy at 298.15 K (Hartree): -475.049139
Heat capacity at 298.15 K (cal/mol K): 28.68
Atomization energy at 0 K (kcal/mol): -1571.0616528321
Atomization energy at 298.15 K (kcal/mol): -1580.6349301361
Atomization enthalpy at 298.15 K (kcal/mol): -1589.524850139
Atomization free energy at 298.15 K (kcal/mol): -1461.199887148