Molecule SMILES: [O-]C(=O)C(=O)C1C[NH2+]C1
Rotational constants A, B, C (GHz): 2.7217, 1.41984, 1.08631
Dipole moment mu (Debye): 7.6989
Isotropic polarizability alpha (Bohr^3): 65.64
HOMO energy (Hartree): -0.2478
LUMO energy (Hartree): -0.0661
HOMO-LUMO gap (Hartree): 0.1818
Electronic spatial extent r2 (Bohr^2): 1098.544
Zero-point vibrational energy (Hartree): 0.124855
Internal energy at 0 K (Hartree): -475.033938
Internal energy at 298.15 K (Hartree): -475.025939
Enthalpy at 298.15 K (Hartree): -475.024995
Free energy at 298.15 K (Hartree): -475.067913
Heat capacity at 298.15 K (cal/mol K): 29.078
Atomization energy at 0 K (kcal/mol): -1581.6797326211
Atomization energy at 298.15 K (kcal/mol): -1590.880269579
Atomization enthalpy at 298.15 K (kcal/mol): -1599.770189582
Atomization free energy at 298.15 K (kcal/mol): -1472.980741114