Molecule SMILES: CCNC1=CNC(=N)O1
Rotational constants A, B, C (GHz): 4.42869, 0.87911, 0.75666
Dipole moment mu (Debye): 4.185
Isotropic polarizability alpha (Bohr^3): 78.39
HOMO energy (Hartree): -0.1742
LUMO energy (Hartree): 0.0479
HOMO-LUMO gap (Hartree): 0.2221
Electronic spatial extent r2 (Bohr^2): 1506.9738
Zero-point vibrational energy (Hartree): 0.147971
Internal energy at 0 K (Hartree): -435.283464
Internal energy at 298.15 K (Hartree): -435.274278
Enthalpy at 298.15 K (Hartree): -435.273333
Free energy at 298.15 K (Hartree): -435.318116
Heat capacity at 298.15 K (cal/mol K): 33.547
Atomization energy at 0 K (kcal/mol): -1713.717666365
Atomization energy at 298.15 K (kcal/mol): -1723.950455628
Atomization enthalpy at 298.15 K (kcal/mol): -1734.025740132
Atomization free energy at 298.15 K (kcal/mol): -1591.968370185