Molecule SMILES: NC1=[NH+]C(CN1)C([O-])=O
Rotational constants A, B, C (GHz): 3.50599, 1.16689, 0.92789
Dipole moment mu (Debye): 6.4243
Isotropic polarizability alpha (Bohr^3): 66.56
HOMO energy (Hartree): -0.2245
LUMO energy (Hartree): 0.0265
HOMO-LUMO gap (Hartree): 0.2509
Electronic spatial extent r2 (Bohr^2): 1203.931
Zero-point vibrational energy (Hartree): 0.126475
Internal energy at 0 K (Hartree): -471.262788
Internal energy at 298.15 K (Hartree): -471.254459
Enthalpy at 298.15 K (Hartree): -471.253514
Free energy at 298.15 K (Hartree): -471.296377
Heat capacity at 298.15 K (cal/mol K): 30.735
Atomization energy at 0 K (kcal/mol): -1564.410057432
Atomization energy at 298.15 K (kcal/mol): -1573.402888911
Atomization enthalpy at 298.15 K (kcal/mol): -1582.292181405
Atomization free energy at 298.15 K (kcal/mol): -1455.108657285