Molecule SMILES: [NH3+]C1C2OC1C2C([O-])=O
Rotational constants A, B, C (GHz): 3.68419, 1.21285, 1.01768
Dipole moment mu (Debye): 14.3982
Isotropic polarizability alpha (Bohr^3): 66.9
HOMO energy (Hartree): -0.1699
LUMO energy (Hartree): -0.0241
HOMO-LUMO gap (Hartree): 0.1457
Electronic spatial extent r2 (Bohr^2): 1133.4241
Zero-point vibrational energy (Hartree): 0.123955
Internal energy at 0 K (Hartree): -474.903473
Internal energy at 298.15 K (Hartree): -474.895764
Enthalpy at 298.15 K (Hartree): -474.89482
Free energy at 298.15 K (Hartree): -474.936313
Heat capacity at 298.15 K (cal/mol K): 29.347
Atomization energy at 0 K (kcal/mol): -1499.8117709361
Atomization energy at 298.15 K (kcal/mol): -1509.1942855041
Atomization enthalpy at 298.15 K (kcal/mol): -1518.0842055071
Atomization free energy at 298.15 K (kcal/mol): -1390.400556714