Molecule SMILES: C[NH2+]C(C)C(=O)C([O-])=O
Rotational constants A, B, C (GHz): 2.3114, 1.25464, 1.0486
Dipole moment mu (Debye): 11.8349
Isotropic polarizability alpha (Bohr^3): 71.52
HOMO energy (Hartree): -0.1963
LUMO energy (Hartree): -0.0227
HOMO-LUMO gap (Hartree): 0.1736
Electronic spatial extent r2 (Bohr^2): 1222.9602
Zero-point vibrational energy (Hartree): 0.146466
Internal energy at 0 K (Hartree): -476.216401
Internal energy at 298.15 K (Hartree): -476.206679
Enthalpy at 298.15 K (Hartree): -476.205735
Free energy at 298.15 K (Hartree): -476.251305
Heat capacity at 298.15 K (cal/mol K): 34.201
Atomization energy at 0 K (kcal/mol): -1695.8342873741
Atomization energy at 298.15 K (kcal/mol): -1705.7307318131
Atomization enthalpy at 298.15 K (kcal/mol): -1715.8066438261
Atomization free energy at 298.15 K (kcal/mol): -1574.347289956