Molecule SMILES: NC(=O)NCCOC=N
Rotational constants A, B, C (GHz): 2.49225, 0.98643, 0.81426
Dipole moment mu (Debye): 2.1492
Isotropic polarizability alpha (Bohr^3): 70.75
HOMO energy (Hartree): -0.2492
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2758
Electronic spatial extent r2 (Bohr^2): 1428.8867
Zero-point vibrational energy (Hartree): 0.14731
Internal energy at 0 K (Hartree): -472.437704
Internal energy at 298.15 K (Hartree): -472.427548
Enthalpy at 298.15 K (Hartree): -472.426603
Free energy at 298.15 K (Hartree): -472.474838
Heat capacity at 298.15 K (cal/mol K): 35.122
Atomization energy at 0 K (kcal/mol): -1673.828801762
Atomization energy at 298.15 K (kcal/mol): -1683.452279786
Atomization enthalpy at 298.15 K (kcal/mol): -1693.52756429
Atomization free energy at 298.15 K (kcal/mol): -1553.380959248