Molecule SMILES: CN1N=C(O)N(C)C1=N
Rotational constants A, B, C (GHz): 2.51339, 1.67883, 1.02118
Dipole moment mu (Debye): 1.9503
Isotropic polarizability alpha (Bohr^3): 72.56
HOMO energy (Hartree): -0.1834
LUMO energy (Hartree): 0.0522
HOMO-LUMO gap (Hartree): 0.2356
Electronic spatial extent r2 (Bohr^2): 1134.7821
Zero-point vibrational energy (Hartree): 0.136007
Internal energy at 0 K (Hartree): -451.341583
Internal energy at 298.15 K (Hartree): -451.33205
Enthalpy at 298.15 K (Hartree): -451.331106
Free energy at 298.15 K (Hartree): -451.377315
Heat capacity at 298.15 K (cal/mol K): 33.05
Atomization energy at 0 K (kcal/mol): -1601.583690592
Atomization energy at 298.15 K (kcal/mol): -1610.709553979
Atomization enthalpy at 298.15 K (kcal/mol): -1620.192469987
Atomization free energy at 298.15 K (kcal/mol): -1486.889478099