Molecule SMILES: CNC(=O)CC(=O)OC
Rotational constants A, B, C (GHz): 3.58392, 0.8568, 0.7296
Dipole moment mu (Debye): 3.2061
Isotropic polarizability alpha (Bohr^3): 71.38
HOMO energy (Hartree): -0.2455
LUMO energy (Hartree): -0.0037
HOMO-LUMO gap (Hartree): 0.2418
Electronic spatial extent r2 (Bohr^2): 1558.7728
Zero-point vibrational energy (Hartree): 0.145831
Internal energy at 0 K (Hartree): -476.291757
Internal energy at 298.15 K (Hartree): -476.281389
Enthalpy at 298.15 K (Hartree): -476.280445
Free energy at 298.15 K (Hartree): -476.32888
Heat capacity at 298.15 K (cal/mol K): 34.657
Atomization energy at 0 K (kcal/mol): -1743.1208555781
Atomization energy at 298.15 K (kcal/mol): -1752.611929203
Atomization enthalpy at 298.15 K (kcal/mol): -1762.687841216
Atomization free energy at 298.15 K (kcal/mol): -1623.026300631