Molecule SMILES: OCCC1=NCC(=N)N1
Rotational constants A, B, C (GHz): 5.84837, 0.75662, 0.67836
Dipole moment mu (Debye): 2.651
Isotropic polarizability alpha (Bohr^3): 75.98
HOMO energy (Hartree): -0.2281
LUMO energy (Hartree): 0.0022
HOMO-LUMO gap (Hartree): 0.2303
Electronic spatial extent r2 (Bohr^2): 1603.304
Zero-point vibrational energy (Hartree): 0.148027
Internal energy at 0 K (Hartree): -435.290553
Internal energy at 298.15 K (Hartree): -435.281301
Enthalpy at 298.15 K (Hartree): -435.280357
Free energy at 298.15 K (Hartree): -435.325757
Heat capacity at 298.15 K (cal/mol K): 32.984
Atomization energy at 0 K (kcal/mol): -1718.166077666
Atomization energy at 298.15 K (kcal/mol): -1728.357451335
Atomization enthalpy at 298.15 K (kcal/mol): -1738.433363348
Atomization free energy at 298.15 K (kcal/mol): -1596.763166454