Molecule SMILES: NC1=C2C(O)CN2N=C1
Rotational constants A, B, C (GHz): 2.72511, 1.56252, 1.04268
Dipole moment mu (Debye): 3.0689
Isotropic polarizability alpha (Bohr^3): 74.09
HOMO energy (Hartree): -0.193
LUMO energy (Hartree): 0.0247
HOMO-LUMO gap (Hartree): 0.2178
Electronic spatial extent r2 (Bohr^2): 1105.7693
Zero-point vibrational energy (Hartree): 0.126267
Internal energy at 0 K (Hartree): -434.030438
Internal energy at 298.15 K (Hartree): -434.022394
Enthalpy at 298.15 K (Hartree): -434.021449
Free energy at 298.15 K (Hartree): -434.063216
Heat capacity at 298.15 K (cal/mol K): 29.952
Atomization energy at 0 K (kcal/mol): -1555.284194045
Atomization energy at 298.15 K (kcal/mol): -1564.456493098
Atomization enthalpy at 298.15 K (kcal/mol): -1573.345785592
Atomization free energy at 298.15 K (kcal/mol): -1445.729907771