Molecule SMILES: N=C1NN=CC(C=O)=C1
Rotational constants A, B, C (GHz): 3.83236, 1.17614, 0.89995
Dipole moment mu (Debye): 1.6499
Isotropic polarizability alpha (Bohr^3): 77.52
HOMO energy (Hartree): -0.2293
LUMO energy (Hartree): -0.0942
HOMO-LUMO gap (Hartree): 0.1351
Electronic spatial extent r2 (Bohr^2): 1191.8723
Zero-point vibrational energy (Hartree): 0.102699
Internal energy at 0 K (Hartree): -432.886837
Internal energy at 298.15 K (Hartree): -432.879461
Enthalpy at 298.15 K (Hartree): -432.878517
Free energy at 298.15 K (Hartree): -432.918983
Heat capacity at 298.15 K (cal/mol K): 27.438
Atomization energy at 0 K (kcal/mol): -1465.51589405
Atomization energy at 298.15 K (kcal/mol): -1473.330263627
Atomization enthalpy at 298.15 K (kcal/mol): -1481.03419162
Atomization free energy at 298.15 K (kcal/mol): -1368.93598386