Molecule SMILES: NC(=[NH2+])C1=COC([O-])=C1
Rotational constants A, B, C (GHz): 3.25213, 1.0538, 0.80449
Dipole moment mu (Debye): 7.1552
Isotropic polarizability alpha (Bohr^3): 81.98
HOMO energy (Hartree): -0.1787
LUMO energy (Hartree): -0.0297
HOMO-LUMO gap (Hartree): 0.149
Electronic spatial extent r2 (Bohr^2): 1327.1205
Zero-point vibrational energy (Hartree): 0.110993
Internal energy at 0 K (Hartree): -453.976034
Internal energy at 298.15 K (Hartree): -453.966763
Enthalpy at 298.15 K (Hartree): -453.965819
Free energy at 298.15 K (Hartree): -454.009938
Heat capacity at 298.15 K (cal/mol K): 34.132
Atomization energy at 0 K (kcal/mol): -1533.4161329041
Atomization energy at 298.15 K (kcal/mol): -1540.9299256701
Atomization enthalpy at 298.15 K (kcal/mol): -1549.226849668
Atomization free energy at 298.15 K (kcal/mol): -1431.305985897