Molecule SMILES: CN=C1COC(=N)N1C
Rotational constants A, B, C (GHz): 3.14954, 1.3063, 0.9396
Dipole moment mu (Debye): 2.444
Isotropic polarizability alpha (Bohr^3): 79.8
HOMO energy (Hartree): -0.2276
LUMO energy (Hartree): 0.0095
HOMO-LUMO gap (Hartree): 0.237
Electronic spatial extent r2 (Bohr^2): 1236.5846
Zero-point vibrational energy (Hartree): 0.14774
Internal energy at 0 K (Hartree): -435.300991
Internal energy at 298.15 K (Hartree): -435.291556
Enthalpy at 298.15 K (Hartree): -435.290612
Free energy at 298.15 K (Hartree): -435.336512
Heat capacity at 298.15 K (cal/mol K): 32.617
Atomization energy at 0 K (kcal/mol): -1724.7160166081
Atomization energy at 298.15 K (kcal/mol): -1734.79255613
Atomization enthalpy at 298.15 K (kcal/mol): -1744.868468143
Atomization free energy at 298.15 K (kcal/mol): -1603.512025749