Molecule SMILES: CN1C(=N)N=CN=C1O
Rotational constants A, B, C (GHz): 2.4793, 1.99609, 1.11343
Dipole moment mu (Debye): 3.1623
Isotropic polarizability alpha (Bohr^3): 71.09
HOMO energy (Hartree): -0.2298
LUMO energy (Hartree): -0.0364
HOMO-LUMO gap (Hartree): 0.1934
Electronic spatial extent r2 (Bohr^2): 1014.584
Zero-point vibrational energy (Hartree): 0.115635
Internal energy at 0 K (Hartree): -450.185619
Internal energy at 298.15 K (Hartree): -450.177964
Enthalpy at 298.15 K (Hartree): -450.177019
Free energy at 298.15 K (Hartree): -450.218087
Heat capacity at 298.15 K (cal/mol K): 28.345
Atomization energy at 0 K (kcal/mol): -1504.05749683
Atomization energy at 298.15 K (kcal/mol): -1512.584716631
Atomization enthalpy at 298.15 K (kcal/mol): -1520.88101312
Atomization free energy at 298.15 K (kcal/mol): -1400.686056733