Molecule SMILES: C[NH+]=C(N)C([O-])=O
Rotational constants A, B, C (GHz): 4.97294, 2.02486, 1.45221
Dipole moment mu (Debye): 8.8749
Isotropic polarizability alpha (Bohr^3): 52.78
HOMO energy (Hartree): -0.2307
LUMO energy (Hartree): -0.0335
HOMO-LUMO gap (Hartree): 0.1972
Electronic spatial extent r2 (Bohr^2): 791.4402
Zero-point vibrational energy (Hartree): 0.101413
Internal energy at 0 K (Hartree): -377.816466
Internal energy at 298.15 K (Hartree): -377.808827
Enthalpy at 298.15 K (Hartree): -377.807883
Free energy at 298.15 K (Hartree): -377.84901
Heat capacity at 298.15 K (cal/mol K): 25.863
Atomization energy at 0 K (kcal/mol): -1240.981878688
Atomization energy at 298.15 K (kcal/mol): -1247.741405636
Atomization enthalpy at 298.15 K (kcal/mol): -1254.853592642
Atomization free energy at 298.15 K (kcal/mol): -1156.272556251