Molecule SMILES: [NH3+]C(COC=O)C([O-])=O
Rotational constants A, B, C (GHz): 3.87741, 0.769, 0.68321
Dipole moment mu (Debye): 2.0716
Isotropic polarizability alpha (Bohr^3): 62.91
HOMO energy (Hartree): -0.2687
LUMO energy (Hartree): -0.0128
HOMO-LUMO gap (Hartree): 0.2559
Electronic spatial extent r2 (Bohr^2): 1552.5517
Zero-point vibrational energy (Hartree): 0.123415
Internal energy at 0 K (Hartree): -512.207773
Internal energy at 298.15 K (Hartree): -512.198439
Enthalpy at 298.15 K (Hartree): -512.197495
Free energy at 298.15 K (Hartree): -512.243566
Heat capacity at 298.15 K (cal/mol K): 32.037
Atomization energy at 0 K (kcal/mol): -1554.0869068731
Atomization energy at 298.15 K (kcal/mol): -1562.4490918071
Atomization enthalpy at 298.15 K (kcal/mol): -1571.3390118101
Atomization free energy at 298.15 K (kcal/mol): -1446.2727030561