Molecule SMILES: NC(=[NH2+])[C-]1OC(=O)C=C1
Rotational constants A, B, C (GHz): 3.96939, 1.13114, 0.88418
Dipole moment mu (Debye): 6.7329
Isotropic polarizability alpha (Bohr^3): 83.83
HOMO energy (Hartree): -0.19
LUMO energy (Hartree): -0.043
HOMO-LUMO gap (Hartree): 0.1471
Electronic spatial extent r2 (Bohr^2): 1230.4616
Zero-point vibrational energy (Hartree): 0.114064
Internal energy at 0 K (Hartree): -454.004009
Internal energy at 298.15 K (Hartree): -453.996006
Enthalpy at 298.15 K (Hartree): -453.995062
Free energy at 298.15 K (Hartree): -454.036459
Heat capacity at 298.15 K (cal/mol K): 30.803
Atomization energy at 0 K (kcal/mol): -1550.970697179
Atomization energy at 298.15 K (kcal/mol): -1559.280171357
Atomization enthalpy at 298.15 K (kcal/mol): -1567.5770953551
Atomization free energy at 298.15 K (kcal/mol): -1447.948152086