Molecule SMILES: CNC(=O)NC(=N)OC
Rotational constants A, B, C (GHz): 5.06945, 0.75528, 0.67298
Dipole moment mu (Debye): 4.8078
Isotropic polarizability alpha (Bohr^3): 73.3
HOMO energy (Hartree): -0.2412
LUMO energy (Hartree): 0.0282
HOMO-LUMO gap (Hartree): 0.2693
Electronic spatial extent r2 (Bohr^2): 1674.3356
Zero-point vibrational energy (Hartree): 0.146249
Internal energy at 0 K (Hartree): -472.439819
Internal energy at 298.15 K (Hartree): -472.429242
Enthalpy at 298.15 K (Hartree): -472.428298
Free energy at 298.15 K (Hartree): -472.477015
Heat capacity at 298.15 K (cal/mol K): 35.738
Atomization energy at 0 K (kcal/mol): -1675.155983297
Atomization energy at 298.15 K (kcal/mol): -1684.515280032
Atomization enthalpy at 298.15 K (kcal/mol): -1694.591192045
Atomization free energy at 298.15 K (kcal/mol): -1554.747046341