Molecule SMILES: [NH3+]C1C2OC2C1C([O-])=O
Rotational constants A, B, C (GHz): 2.62824, 1.60413, 1.19015
Dipole moment mu (Debye): 6.3772
Isotropic polarizability alpha (Bohr^3): 63.95
HOMO energy (Hartree): -0.2511
LUMO energy (Hartree): 0.024
HOMO-LUMO gap (Hartree): 0.2751
Electronic spatial extent r2 (Bohr^2): 1023.6761
Zero-point vibrational energy (Hartree): 0.125105
Internal energy at 0 K (Hartree): -475.009655
Internal energy at 298.15 K (Hartree): -475.001989
Enthalpy at 298.15 K (Hartree): -475.001044
Free energy at 298.15 K (Hartree): -475.042203
Heat capacity at 298.15 K (cal/mol K): 29.182
Atomization energy at 0 K (kcal/mol): -1566.4419315741
Atomization energy at 298.15 K (kcal/mol): -1575.8514290291
Atomization enthalpy at 298.15 K (kcal/mol): -1584.7407215231
Atomization free energy at 298.15 K (kcal/mol): -1456.8474847241