Molecule SMILES: C1C(=NO)COC(=N1)N
Rotational constants A, B, C (GHz): 4.0427, 1.07702, 0.89619
Dipole moment mu (Debye): 1.5654
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.2266
LUMO energy (Hartree): -0.004
HOMO-LUMO gap (Hartree): 0.2226
Electronic spatial extent r2 (Bohr^2): 1246.978
Zero-point vibrational energy (Hartree): 0.125192
Internal energy at 0 K (Hartree): -471.177686
Internal energy at 298.15 K (Hartree): -471.169231
Enthalpy at 298.15 K (Hartree): -471.168286
Free energy at 298.15 K (Hartree): -471.211158
Heat capacity at 298.15 K (cal/mol K): 31.401
Atomization energy at 0 K (kcal/mol): -1511.007786514
Atomization energy at 298.15 K (kcal/mol): -1519.921551859
Atomization enthalpy at 298.15 K (kcal/mol): -1528.810844353
Atomization free energy at 298.15 K (kcal/mol): -1401.632967814