Molecule SMILES: N=COCC1=NC=NN1
Rotational constants A, B, C (GHz): 6.35106, 0.80982, 0.72149
Dipole moment mu (Debye): 3.2902
Isotropic polarizability alpha (Bohr^3): 69.18
HOMO energy (Hartree): -0.2643
LUMO energy (Hartree): -0.0043
HOMO-LUMO gap (Hartree): 0.2599
Electronic spatial extent r2 (Bohr^2): 1471.9425
Zero-point vibrational energy (Hartree): 0.114518
Internal energy at 0 K (Hartree): -450.141666
Internal energy at 298.15 K (Hartree): -450.133414
Enthalpy at 298.15 K (Hartree): -450.13247
Free energy at 298.15 K (Hartree): -450.17702
Heat capacity at 298.15 K (cal/mol K): 27.781
Atomization energy at 0 K (kcal/mol): -1476.476593753
Atomization energy at 298.15 K (kcal/mol): -1484.6291906811
Atomization enthalpy at 298.15 K (kcal/mol): -1492.926114679
Atomization free energy at 298.15 K (kcal/mol): -1374.9161446301