Molecule SMILES: OC(CNC=[NH2+])C([O-])=O
Rotational constants A, B, C (GHz): 2.50006, 1.50011, 1.09216
Dipole moment mu (Debye): 1.7438
Isotropic polarizability alpha (Bohr^3): 64.93
HOMO energy (Hartree): -0.2524
LUMO energy (Hartree): 0.0061
HOMO-LUMO gap (Hartree): 0.2585
Electronic spatial extent r2 (Bohr^2): 1106.5974
Zero-point vibrational energy (Hartree): 0.137491
Internal energy at 0 K (Hartree): -492.305998
Internal energy at 298.15 K (Hartree): -492.297435
Enthalpy at 298.15 K (Hartree): -492.296491
Free energy at 298.15 K (Hartree): -492.339778
Heat capacity at 298.15 K (cal/mol K): 32.032
Atomization energy at 0 K (kcal/mol): -1603.453039903
Atomization energy at 298.15 K (kcal/mol): -1613.1875870201
Atomization enthalpy at 298.15 K (kcal/mol): -1622.670503028
Atomization free energy at 298.15 K (kcal/mol): -1487.638096336