Molecule SMILES: CN=C1COC(=N)N1
Rotational constants A, B, C (GHz): 4.75463, 1.49006, 1.151
Dipole moment mu (Debye): 0.8591
Isotropic polarizability alpha (Bohr^3): 67.24
HOMO energy (Hartree): -0.243
LUMO energy (Hartree): 0.0028
HOMO-LUMO gap (Hartree): 0.2459
Electronic spatial extent r2 (Bohr^2): 1000.1869
Zero-point vibrational energy (Hartree): 0.119905
Internal energy at 0 K (Hartree): -396.012046
Internal energy at 298.15 K (Hartree): -396.004346
Enthalpy at 298.15 K (Hartree): -396.003402
Free energy at 298.15 K (Hartree): -396.044531
Heat capacity at 298.15 K (cal/mol K): 27.352
Atomization energy at 0 K (kcal/mol): -1447.591099465
Atomization energy at 298.15 K (kcal/mol): -1456.090081361
Atomization enthalpy at 298.15 K (kcal/mol): -1464.387632868
Atomization free energy at 298.15 K (kcal/mol): -1346.980071459