Molecule SMILES: NC1=NCC2COC1O2
Rotational constants A, B, C (GHz): 2.73604, 1.84942, 1.44885
Dipole moment mu (Debye): 1.1952
Isotropic polarizability alpha (Bohr^3): 68.59
HOMO energy (Hartree): -0.2274
LUMO energy (Hartree): 0.0225
HOMO-LUMO gap (Hartree): 0.2498
Electronic spatial extent r2 (Bohr^2): 934.407
Zero-point vibrational energy (Hartree): 0.13953
Internal energy at 0 K (Hartree): -455.156042
Internal energy at 298.15 K (Hartree): -455.148979
Enthalpy at 298.15 K (Hartree): -455.148035
Free energy at 298.15 K (Hartree): -455.187311
Heat capacity at 298.15 K (cal/mol K): 28.271
Atomization energy at 0 K (kcal/mol): -1646.030153062
Atomization energy at 298.15 K (kcal/mol): -1656.706591188
Atomization enthalpy at 298.15 K (kcal/mol): -1666.189507196
Atomization free energy at 298.15 K (kcal/mol): -1528.895558068