Molecule SMILES: CN1C(=N)NN=C1O
Rotational constants A, B, C (GHz): 3.45789, 2.21942, 1.36547
Dipole moment mu (Debye): 1.8445
Isotropic polarizability alpha (Bohr^3): 60.44
HOMO energy (Hartree): -0.1929
LUMO energy (Hartree): 0.0478
HOMO-LUMO gap (Hartree): 0.2407
Electronic spatial extent r2 (Bohr^2): 843.6322
Zero-point vibrational energy (Hartree): 0.108578
Internal energy at 0 K (Hartree): -412.05358
Internal energy at 298.15 K (Hartree): -412.045889
Enthalpy at 298.15 K (Hartree): -412.044945
Free energy at 298.15 K (Hartree): -412.086065
Heat capacity at 298.15 K (cal/mol K): 27.65
Atomization energy at 0 K (kcal/mol): -1325.049886927
Atomization energy at 298.15 K (kcal/mol): -1332.665336151
Atomization enthalpy at 298.15 K (kcal/mol): -1340.369891653
Atomization free energy at 298.15 K (kcal/mol): -1230.816232888