Molecule SMILES: N=C1NN=CN1C=O
Rotational constants A, B, C (GHz): 3.71261, 2.05019, 1.32081
Dipole moment mu (Debye): 2.9468
Isotropic polarizability alpha (Bohr^3): 59.1
HOMO energy (Hartree): -0.2262
LUMO energy (Hartree): -0.0452
HOMO-LUMO gap (Hartree): 0.181
Electronic spatial extent r2 (Bohr^2): 833.2076
Zero-point vibrational energy (Hartree): 0.085249
Internal energy at 0 K (Hartree): -410.867058
Internal energy at 298.15 K (Hartree): -410.860127
Enthalpy at 298.15 K (Hartree): -410.859183
Free energy at 298.15 K (Hartree): -410.898573
Heat capacity at 298.15 K (cal/mol K): 24.353
Atomization energy at 0 K (kcal/mol): -1208.348273143
Atomization energy at 298.15 K (kcal/mol): -1214.663523719
Atomization enthalpy at 298.15 K (kcal/mol): -1221.182087211
Atomization free energy at 298.15 K (kcal/mol): -1126.876897146