Molecule SMILES: CNC1=NN(C)C(=N)O1
Rotational constants A, B, C (GHz): 3.59253, 1.17816, 0.9085
Dipole moment mu (Debye): 3.3604
Isotropic polarizability alpha (Bohr^3): 74.73
HOMO energy (Hartree): -0.187
LUMO energy (Hartree): 0.0392
HOMO-LUMO gap (Hartree): 0.2262
Electronic spatial extent r2 (Bohr^2): 1276.3995
Zero-point vibrational energy (Hartree): 0.136173
Internal energy at 0 K (Hartree): -451.333645
Internal energy at 298.15 K (Hartree): -451.32431
Enthalpy at 298.15 K (Hartree): -451.323366
Free energy at 298.15 K (Hartree): -451.368536
Heat capacity at 298.15 K (cal/mol K): 32.517
Atomization energy at 0 K (kcal/mol): -1596.60252415
Atomization energy at 298.15 K (kcal/mol): -1605.852634319
Atomization enthalpy at 298.15 K (kcal/mol): -1615.335550327
Atomization free energy at 298.15 K (kcal/mol): -1481.380576588