Molecule SMILES: NC1=COC(=N)OC1=O
Rotational constants A, B, C (GHz): 3.31436, 1.47563, 1.02262
Dipole moment mu (Debye): 3.4978
Isotropic polarizability alpha (Bohr^3): 65.53
HOMO energy (Hartree): -0.2264
LUMO energy (Hartree): -0.056
HOMO-LUMO gap (Hartree): 0.1704
Electronic spatial extent r2 (Bohr^2): 1062.2409
Zero-point vibrational energy (Hartree): 0.089678
Internal energy at 0 K (Hartree): -489.926125
Internal energy at 298.15 K (Hartree): -489.918445
Enthalpy at 298.15 K (Hartree): -489.917501
Free energy at 298.15 K (Hartree): -489.958728
Heat capacity at 298.15 K (cal/mol K): 28.371
Atomization energy at 0 K (kcal/mol): -1365.764553374
Atomization energy at 298.15 K (kcal/mol): -1372.498979962
Atomization enthalpy at 298.15 K (kcal/mol): -1379.60991195
Atomization free energy at 298.15 K (kcal/mol): -1275.952955258