Molecule SMILES: c1nc(on1)C(=N)N
Rotational constants A, B, C (GHz): 5.25134, 1.70932, 1.29132
Dipole moment mu (Debye): 4.1142
Isotropic polarizability alpha (Bohr^3): 58.59
HOMO energy (Hartree): -0.2579
LUMO energy (Hartree): -0.0591
HOMO-LUMO gap (Hartree): 0.1988
Electronic spatial extent r2 (Bohr^2): 859.7527
Zero-point vibrational energy (Hartree): 0.085649
Internal energy at 0 K (Hartree): -410.843598
Internal energy at 298.15 K (Hartree): -410.836931
Enthalpy at 298.15 K (Hartree): -410.835987
Free energy at 298.15 K (Hartree): -410.874752
Heat capacity at 298.15 K (cal/mol K): 24.203
Atomization energy at 0 K (kcal/mol): -1193.626912003
Atomization energy at 298.15 K (kcal/mol): -1200.107824955
Atomization enthalpy at 298.15 K (kcal/mol): -1206.626388447
Atomization free energy at 298.15 K (kcal/mol): -1111.929005257