Molecule SMILES: OC1C2NCC(=N)OC12
Rotational constants A, B, C (GHz): 2.97305, 1.47153, 1.27953
Dipole moment mu (Debye): 3.8834
Isotropic polarizability alpha (Bohr^3): 69.74
HOMO energy (Hartree): -0.2288
LUMO energy (Hartree): 0.022
HOMO-LUMO gap (Hartree): 0.2508
Electronic spatial extent r2 (Bohr^2): 1023.4313
Zero-point vibrational energy (Hartree): 0.138114
Internal energy at 0 K (Hartree): -455.116447
Internal energy at 298.15 K (Hartree): -455.108931
Enthalpy at 298.15 K (Hartree): -455.107987
Free energy at 298.15 K (Hartree): -455.148693
Heat capacity at 298.15 K (cal/mol K): 29.49
Atomization energy at 0 K (kcal/mol): -1621.183934207
Atomization energy at 298.15 K (kcal/mol): -1631.576110756
Atomization enthalpy at 298.15 K (kcal/mol): -1641.059026764
Atomization free energy at 298.15 K (kcal/mol): -1504.662415506