Molecule SMILES: CN1N=NN(C=O)C1=N
Rotational constants A, B, C (GHz): 3.70986, 1.30888, 0.97345
Dipole moment mu (Debye): 3.3416
Isotropic polarizability alpha (Bohr^3): 68.97
HOMO energy (Hartree): -0.2445
LUMO energy (Hartree): -0.0636
HOMO-LUMO gap (Hartree): 0.1809
Electronic spatial extent r2 (Bohr^2): 1130.3431
Zero-point vibrational energy (Hartree): 0.100524
Internal energy at 0 K (Hartree): -466.168758
Internal energy at 298.15 K (Hartree): -466.160431
Enthalpy at 298.15 K (Hartree): -466.159487
Free energy at 298.15 K (Hartree): -466.202504
Heat capacity at 298.15 K (cal/mol K): 28.641
Atomization energy at 0 K (kcal/mol): -1344.872896237
Atomization energy at 298.15 K (kcal/mol): -1352.089249737
Atomization enthalpy at 298.15 K (kcal/mol): -1359.79317773
Atomization free energy at 298.15 K (kcal/mol): -1248.680786609