Molecule SMILES: N=C1NN=NN1CC=O
Rotational constants A, B, C (GHz): 3.3993, 1.13037, 0.89898
Dipole moment mu (Debye): 3.7698
Isotropic polarizability alpha (Bohr^3): 65.89
HOMO energy (Hartree): -0.2296
LUMO energy (Hartree): -0.0416
HOMO-LUMO gap (Hartree): 0.188
Electronic spatial extent r2 (Bohr^2): 1212.0501
Zero-point vibrational energy (Hartree): 0.100232
Internal energy at 0 K (Hartree): -466.155207
Internal energy at 298.15 K (Hartree): -466.146831
Enthalpy at 298.15 K (Hartree): -466.145887
Free energy at 298.15 K (Hartree): -466.18992
Heat capacity at 298.15 K (cal/mol K): 28.84
Atomization energy at 0 K (kcal/mol): -1336.369521778
Atomization energy at 298.15 K (kcal/mol): -1343.555127337
Atomization enthalpy at 298.15 K (kcal/mol): -1351.25905533
Atomization free energy at 298.15 K (kcal/mol): -1240.784213353