Molecule SMILES: CC1(O)C[NH2+]C1C([O-])=O
Rotational constants A, B, C (GHz): 2.46705, 1.39129, 1.15731
Dipole moment mu (Debye): 3.7571
Isotropic polarizability alpha (Bohr^3): 67.68
HOMO energy (Hartree): -0.2505
LUMO energy (Hartree): 0.0121
HOMO-LUMO gap (Hartree): 0.2626
Electronic spatial extent r2 (Bohr^2): 1114.1423
Zero-point vibrational energy (Hartree): 0.147059
Internal energy at 0 K (Hartree): -476.24071
Internal energy at 298.15 K (Hartree): -476.2318
Enthalpy at 298.15 K (Hartree): -476.230856
Free energy at 298.15 K (Hartree): -476.274409
Heat capacity at 298.15 K (cal/mol K): 33.391
Atomization energy at 0 K (kcal/mol): -1711.0884036551
Atomization energy at 298.15 K (kcal/mol): -1721.4943854021
Atomization enthalpy at 298.15 K (kcal/mol): -1731.570297415
Atomization free energy at 298.15 K (kcal/mol): -1588.845257892