Molecule SMILES: C[NH+]=C(N)C(N)C([O-])=O
Rotational constants A, B, C (GHz): 1.664, 1.1478, 0.97608
Dipole moment mu (Debye): 1.2441
Isotropic polarizability alpha (Bohr^3): 71.63
HOMO energy (Hartree): -0.1753
LUMO energy (Hartree): 0.0423
HOMO-LUMO gap (Hartree): 0.2175
Electronic spatial extent r2 (Bohr^2): 1363.8976
Zero-point vibrational energy (Hartree): 0.14457
Internal energy at 0 K (Hartree): -472.441046
Internal energy at 298.15 K (Hartree): -472.429117
Enthalpy at 298.15 K (Hartree): -472.428173
Free energy at 298.15 K (Hartree): -472.480935
Heat capacity at 298.15 K (cal/mol K): 38.838
Atomization energy at 0 K (kcal/mol): -1675.92593684
Atomization energy at 298.15 K (kcal/mol): -1684.4368414071
Atomization enthalpy at 298.15 K (kcal/mol): -1694.51275342
Atomization free energy at 298.15 K (kcal/mol): -1557.206881621