Molecule SMILES: CNC(=N)C(=O)OC
Rotational constants A, B, C (GHz): 5.10386, 1.2189, 0.99623
Dipole moment mu (Debye): 1.7371
Isotropic polarizability alpha (Bohr^3): 64.4
HOMO energy (Hartree): -0.2253
LUMO energy (Hartree): -0.0358
HOMO-LUMO gap (Hartree): 0.1894
Electronic spatial extent r2 (Bohr^2): 1160.1545
Zero-point vibrational energy (Hartree): 0.129371
Internal energy at 0 K (Hartree): -417.095271
Internal energy at 298.15 K (Hartree): -417.085776
Enthalpy at 298.15 K (Hartree): -417.084832
Free energy at 298.15 K (Hartree): -417.130813
Heat capacity at 298.15 K (cal/mol K): 31.348
Atomization energy at 0 K (kcal/mol): -1511.743854571
Atomization energy at 298.15 K (kcal/mol): -1520.005010556
Atomization enthalpy at 298.15 K (kcal/mol): -1528.895558068
Atomization free energy at 298.15 K (kcal/mol): -1406.417723939