Molecule SMILES: CC1OC(=N)NC(=N)O1
Rotational constants A, B, C (GHz): 1.99923, 1.96645, 1.02174
Dipole moment mu (Debye): 1.862
Isotropic polarizability alpha (Bohr^3): 70.14
HOMO energy (Hartree): -0.2512
LUMO energy (Hartree): 0.0084
HOMO-LUMO gap (Hartree): 0.2596
Electronic spatial extent r2 (Bohr^2): 1122.0689
Zero-point vibrational energy (Hartree): 0.125387
Internal energy at 0 K (Hartree): -471.239628
Internal energy at 298.15 K (Hartree): -471.231591
Enthalpy at 298.15 K (Hartree): -471.230647
Free energy at 298.15 K (Hartree): -471.272366
Heat capacity at 298.15 K (cal/mol K): 30.338
Atomization energy at 0 K (kcal/mol): -1549.876948992
Atomization energy at 298.15 K (kcal/mol): -1559.053013099
Atomization enthalpy at 298.15 K (kcal/mol): -1567.942933102
Atomization free energy at 298.15 K (kcal/mol): -1440.041538686