Molecule SMILES: OC(C=O)C1=CON=N1
Rotational constants A, B, C (GHz): 3.95099, 1.07111, 0.94449
Dipole moment mu (Debye): 1.4685
Isotropic polarizability alpha (Bohr^3): 60.28
HOMO energy (Hartree): -0.2736
LUMO energy (Hartree): -0.0574
HOMO-LUMO gap (Hartree): 0.2162
Electronic spatial extent r2 (Bohr^2): 1170.8651
Zero-point vibrational energy (Hartree): 0.087708
Internal energy at 0 K (Hartree): -489.857366
Internal energy at 298.15 K (Hartree): -489.84966
Enthalpy at 298.15 K (Hartree): -489.848716
Free energy at 298.15 K (Hartree): -489.890626
Heat capacity at 298.15 K (cal/mol K): 27.241
Atomization energy at 0 K (kcal/mol): -1322.6176620431
Atomization energy at 298.15 K (kcal/mol): -1329.335773397
Atomization enthalpy at 298.15 K (kcal/mol): -1336.446705385
Atomization free energy at 298.15 K (kcal/mol): -1233.2183373401