Molecule SMILES: C[NH+]=CNC(=N)C([O-])=O
Rotational constants A, B, C (GHz): 4.56685, 0.74996, 0.6468
Dipole moment mu (Debye): 7.9819
Isotropic polarizability alpha (Bohr^3): 75.59
HOMO energy (Hartree): -0.2463
LUMO energy (Hartree): -0.0557
HOMO-LUMO gap (Hartree): 0.1906
Electronic spatial extent r2 (Bohr^2): 1659.0459
Zero-point vibrational energy (Hartree): 0.124256
Internal energy at 0 K (Hartree): -471.252345
Internal energy at 298.15 K (Hartree): -471.242853
Enthalpy at 298.15 K (Hartree): -471.241909
Free energy at 298.15 K (Hartree): -471.288456
Heat capacity at 298.15 K (cal/mol K): 32.265
Atomization energy at 0 K (kcal/mol): -1557.856980945
Atomization energy at 298.15 K (kcal/mol): -1566.1200194571
Atomization enthalpy at 298.15 K (kcal/mol): -1575.00993946
Atomization free energy at 298.15 K (kcal/mol): -1450.138158496