Molecule SMILES: N=C1NC(=N)C2OC12
Rotational constants A, B, C (GHz): 3.79382, 2.1431, 1.48343
Dipole moment mu (Debye): 2.5689
Isotropic polarizability alpha (Bohr^3): 63.02
HOMO energy (Hartree): -0.2553
LUMO energy (Hartree): -0.0264
HOMO-LUMO gap (Hartree): 0.2289
Electronic spatial extent r2 (Bohr^2): 797.5235
Zero-point vibrational energy (Hartree): 0.097638
Internal energy at 0 K (Hartree): -394.777541
Internal energy at 298.15 K (Hartree): -394.771284
Enthalpy at 298.15 K (Hartree): -394.77034
Free energy at 298.15 K (Hartree): -394.807894
Heat capacity at 298.15 K (cal/mol K): 24.132
Atomization energy at 0 K (kcal/mol): -1300.779721334
Atomization energy at 298.15 K (kcal/mol): -1308.407093229
Atomization enthalpy at 298.15 K (kcal/mol): -1315.518652726
Atomization free energy at 298.15 K (kcal/mol): -1212.201805912