Molecule SMILES: CNC1=C(O)OC(=N)N1
Rotational constants A, B, C (GHz): 2.5529, 1.36076, 0.92946
Dipole moment mu (Debye): 3.6188
Isotropic polarizability alpha (Bohr^3): 70.32
HOMO energy (Hartree): -0.178
LUMO energy (Hartree): 0.0498
HOMO-LUMO gap (Hartree): 0.2278
Electronic spatial extent r2 (Bohr^2): 1226.1172
Zero-point vibrational energy (Hartree): 0.124296
Internal energy at 0 K (Hartree): -471.207701
Internal energy at 298.15 K (Hartree): -471.198738
Enthalpy at 298.15 K (Hartree): -471.197794
Free energy at 298.15 K (Hartree): -471.241518
Heat capacity at 298.15 K (cal/mol K): 32.775
Atomization energy at 0 K (kcal/mol): -1529.842469149
Atomization energy at 298.15 K (kcal/mol): -1538.437459922
Atomization enthalpy at 298.15 K (kcal/mol): -1547.327379925
Atomization free energy at 298.15 K (kcal/mol): -1420.684141054