Molecule SMILES: [NH2+]=C1O[CH-]C(=O)C=C1
Rotational constants A, B, C (GHz): 5.74998, 1.56866, 1.23367
Dipole moment mu (Debye): 7.5515
Isotropic polarizability alpha (Bohr^3): 70.68
HOMO energy (Hartree): -0.1784
LUMO energy (Hartree): -0.0673
HOMO-LUMO gap (Hartree): 0.1111
Electronic spatial extent r2 (Bohr^2): 902.9711
Zero-point vibrational energy (Hartree): 0.096036
Internal energy at 0 K (Hartree): -398.608669
Internal energy at 298.15 K (Hartree): -398.601876
Enthalpy at 298.15 K (Hartree): -398.600932
Free energy at 298.15 K (Hartree): -398.639405
Heat capacity at 298.15 K (cal/mol K): 26.008
Atomization energy at 0 K (kcal/mol): -1355.6861313251
Atomization energy at 298.15 K (kcal/mol): -1362.977785905
Atomization enthalpy at 298.15 K (kcal/mol): -1370.089345402
Atomization free energy at 298.15 K (kcal/mol): -1267.708742016