Molecule SMILES: NC1=NCC(=O)OC1=N
Rotational constants A, B, C (GHz): 3.1193, 1.48585, 1.01507
Dipole moment mu (Debye): 2.5417
Isotropic polarizability alpha (Bohr^3): 67.57
HOMO energy (Hartree): -0.2477
LUMO energy (Hartree): -0.0535
HOMO-LUMO gap (Hartree): 0.1943
Electronic spatial extent r2 (Bohr^2): 1079.8352
Zero-point vibrational energy (Hartree): 0.10193
Internal energy at 0 K (Hartree): -470.061584
Internal energy at 298.15 K (Hartree): -470.053726
Enthalpy at 298.15 K (Hartree): -470.052782
Free energy at 298.15 K (Hartree): -470.094626
Heat capacity at 298.15 K (cal/mol K): 29.079
Atomization energy at 0 K (kcal/mol): -1438.49535651
Atomization energy at 298.15 K (kcal/mol): -1446.00663924
Atomization enthalpy at 298.15 K (kcal/mol): -1453.710567233
Atomization free energy at 298.15 K (kcal/mol): -1342.221670712