Molecule SMILES: NC1=C(CO)OC(=N)N1
Rotational constants A, B, C (GHz): 3.21767, 1.21942, 0.90684
Dipole moment mu (Debye): 3.2099
Isotropic polarizability alpha (Bohr^3): 70.38
HOMO energy (Hartree): -0.1802
LUMO energy (Hartree): 0.0328
HOMO-LUMO gap (Hartree): 0.213
Electronic spatial extent r2 (Bohr^2): 1226.3311
Zero-point vibrational energy (Hartree): 0.125269
Internal energy at 0 K (Hartree): -471.216171
Internal energy at 298.15 K (Hartree): -471.20744
Enthalpy at 298.15 K (Hartree): -471.206496
Free energy at 298.15 K (Hartree): -471.249541
Heat capacity at 298.15 K (cal/mol K): 32.566
Atomization energy at 0 K (kcal/mol): -1535.157470379
Atomization energy at 298.15 K (kcal/mol): -1543.89804324
Atomization enthalpy at 298.15 K (kcal/mol): -1552.787963243
Atomization free energy at 298.15 K (kcal/mol): -1425.718645761