Molecule SMILES: OC1CC2NC(=O)OC12
Rotational constants A, B, C (GHz): 3.01164, 1.55443, 1.33464
Dipole moment mu (Debye): 6.0277
Isotropic polarizability alpha (Bohr^3): 64.35
HOMO energy (Hartree): -0.2507
LUMO energy (Hartree): 0.0515
HOMO-LUMO gap (Hartree): 0.3022
Electronic spatial extent r2 (Bohr^2): 975.9208
Zero-point vibrational energy (Hartree): 0.125476
Internal energy at 0 K (Hartree): -475.052965
Internal energy at 298.15 K (Hartree): -475.045303
Enthalpy at 298.15 K (Hartree): -475.044359
Free energy at 298.15 K (Hartree): -475.085435
Heat capacity at 298.15 K (cal/mol K): 28.956
Atomization energy at 0 K (kcal/mol): -1593.619346364
Atomization energy at 298.15 K (kcal/mol): -1603.031353855
Atomization enthalpy at 298.15 K (kcal/mol): -1611.921273858
Atomization free energy at 298.15 K (kcal/mol): -1483.975953812