Molecule SMILES: c1(n[nH]nn1)OC(=N)N
Rotational constants A, B, C (GHz): 5.09238, 1.0217, 1.01954
Dipole moment mu (Debye): 2.2767
Isotropic polarizability alpha (Bohr^3): 60.33
HOMO energy (Hartree): -0.2552
LUMO energy (Hartree): -0.0267
HOMO-LUMO gap (Hartree): 0.2285
Electronic spatial extent r2 (Bohr^2): 1153.6178
Zero-point vibrational energy (Hartree): 0.090945
Internal energy at 0 K (Hartree): -482.226835
Internal energy at 298.15 K (Hartree): -482.219163
Enthalpy at 298.15 K (Hartree): -482.218218
Free energy at 298.15 K (Hartree): -482.260287
Heat capacity at 298.15 K (cal/mol K): 27.384
Atomization energy at 0 K (kcal/mol): -1232.712565086
Atomization energy at 298.15 K (kcal/mol): -1239.450756728
Atomization enthalpy at 298.15 K (kcal/mol): -1246.561061207
Atomization free energy at 298.15 K (kcal/mol): -1142.713341779