Molecule SMILES: OCC(CNC=[NH2+])=N[O-]
Rotational constants A, B, C (GHz): 4.05115, 0.97507, 0.86241
Dipole moment mu (Debye): 0.6302
Isotropic polarizability alpha (Bohr^3): 71.25
HOMO energy (Hartree): -0.2271
LUMO energy (Hartree): -0.0036
HOMO-LUMO gap (Hartree): 0.2235
Electronic spatial extent r2 (Bohr^2): 1343.0004
Zero-point vibrational energy (Hartree): 0.14841
Internal energy at 0 K (Hartree): -472.347666
Internal energy at 298.15 K (Hartree): -472.338674
Enthalpy at 298.15 K (Hartree): -472.337729
Free energy at 298.15 K (Hartree): -472.381801
Heat capacity at 298.15 K (cal/mol K): 33.338
Atomization energy at 0 K (kcal/mol): -1617.3291464201
Atomization energy at 298.15 K (kcal/mol): -1627.6830449201
Atomization enthalpy at 298.15 K (kcal/mol): -1637.7583294241
Atomization free energy at 298.15 K (kcal/mol): -1494.999404415