Molecule SMILES: CNC(=O)NC(=O)OC
Rotational constants A, B, C (GHz): 5.35868, 0.75855, 0.67356
Dipole moment mu (Debye): 5.2586
Isotropic polarizability alpha (Bohr^3): 69.03
HOMO energy (Hartree): -0.2548
LUMO energy (Hartree): 0.0183
HOMO-LUMO gap (Hartree): 0.2731
Electronic spatial extent r2 (Bohr^2): 1650.5623
Zero-point vibrational energy (Hartree): 0.134282
Internal energy at 0 K (Hartree): -492.354008
Internal energy at 298.15 K (Hartree): -492.343453
Enthalpy at 298.15 K (Hartree): -492.342509
Free energy at 298.15 K (Hartree): -492.391347
Heat capacity at 298.15 K (cal/mol K): 34.655
Atomization energy at 0 K (kcal/mol): -1633.579746993
Atomization energy at 298.15 K (kcal/mol): -1642.0642961821
Atomization enthalpy at 298.15 K (kcal/mol): -1651.54721219
Atomization free energy at 298.15 K (kcal/mol): -1519.998107957