Molecule SMILES: OC1C2CNC(=O)OC12
Rotational constants A, B, C (GHz): 2.99283, 1.49076, 1.28065
Dipole moment mu (Debye): 3.9189
Isotropic polarizability alpha (Bohr^3): 64.11
HOMO energy (Hartree): -0.2562
LUMO energy (Hartree): 0.0477
HOMO-LUMO gap (Hartree): 0.3039
Electronic spatial extent r2 (Bohr^2): 1000.1698
Zero-point vibrational energy (Hartree): 0.126142
Internal energy at 0 K (Hartree): -475.041746
Internal energy at 298.15 K (Hartree): -475.034106
Enthalpy at 298.15 K (Hartree): -475.033161
Free energy at 298.15 K (Hartree): -475.074286
Heat capacity at 298.15 K (cal/mol K): 28.971
Atomization energy at 0 K (kcal/mol): -1586.579322893
Atomization energy at 298.15 K (kcal/mol): -1596.0051355821
Atomization enthalpy at 298.15 K (kcal/mol): -1604.8944280761
Atomization free energy at 298.15 K (kcal/mol): -1476.979855971