Molecule SMILES: CN(C(=O)N)C(=N)OC
Rotational constants A, B, C (GHz): 2.69469, 1.29348, 0.8984
Dipole moment mu (Debye): 2.3812
Isotropic polarizability alpha (Bohr^3): 71.84
HOMO energy (Hartree): -0.2479
LUMO energy (Hartree): 0.0195
HOMO-LUMO gap (Hartree): 0.2674
Electronic spatial extent r2 (Bohr^2): 1273.7801
Zero-point vibrational energy (Hartree): 0.147317
Internal energy at 0 K (Hartree): -472.448465
Internal energy at 298.15 K (Hartree): -472.438566
Enthalpy at 298.15 K (Hartree): -472.437622
Free energy at 298.15 K (Hartree): -472.483882
Heat capacity at 298.15 K (cal/mol K): 35.336
Atomization energy at 0 K (kcal/mol): -1680.581426111
Atomization energy at 298.15 K (kcal/mol): -1690.366173948
Atomization enthalpy at 298.15 K (kcal/mol): -1700.442085961
Atomization free energy at 298.15 K (kcal/mol): -1559.056150644