Molecule SMILES: NC1=C(O)NN=CC1=N
Rotational constants A, B, C (GHz): 2.31986, 1.92378, 1.05738
Dipole moment mu (Debye): 1.7367
Isotropic polarizability alpha (Bohr^3): 73.57
HOMO energy (Hartree): -0.2019
LUMO energy (Hartree): -0.03
HOMO-LUMO gap (Hartree): 0.172
Electronic spatial extent r2 (Bohr^2): 1052.8103
Zero-point vibrational energy (Hartree): 0.115445
Internal energy at 0 K (Hartree): -450.136284
Internal energy at 298.15 K (Hartree): -450.128322
Enthalpy at 298.15 K (Hartree): -450.127378
Free energy at 298.15 K (Hartree): -450.168851
Heat capacity at 298.15 K (cal/mol K): 29.914
Atomization energy at 0 K (kcal/mol): -1473.099340315
Atomization energy at 298.15 K (kcal/mol): -1481.433914853
Atomization enthalpy at 298.15 K (kcal/mol): -1489.730838851
Atomization free energy at 298.15 K (kcal/mol): -1369.790023609